CAS 100-68-5|thioanisole|Thioanisole 99%|(methylsulfanyl)benzene|METHYL PHENYL SULFIDE|茴香硫醚|Methyl phenyl sulfide|甲基苯基硫醚|THIOANISOLE|苯甲硫醚|Thioanisole|Methyl phenyl sulfide|茴香硫醚|甲基...

基本信息

化学结构

分子式

C₇H₈S

分子量

124.20342

精确质量

124.03467126

电荷

InChI

InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3

InChIKey

HNKJADCVZUBCPG-UHFFFAOYSA-N

Canonic Smiles

CSc1ccccc1

Isomeric Smiles

S(c1ccccc1)C

计算属性

JChem

LogD (pH = 7.4)

2.60

LogD (pH = 5.5)

2.60

Log P

2.60

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

极化表面积

0.00

极化性

13.89

摩尔折射率

38.82

LOG S

-2.11

数据来源

名称和标识

IUPAC传统名

thioanisole

IUPAC标准名

(methylsulfanyl)benzene

别名

Thioanisole 99%METHYL PHENYL SULFIDE茴香硫醚Methyl phenyl sulfide甲基苯基硫醚THIOANISOLE苯甲硫醚ThioanisoleMethyl phenyl sulfide茴香硫醚甲基苯基硫醚methylthiobenzenephenyl methyl sulfidethioanisole(methylthio)benzene1-phenyl-1-thiaethanemethylphenylsulfidephenylthiomethanemethyl phenyl thioether(1-thiaethyl)benzene

名称和标识

数据登录号

EC号

202-878-2

CAS号

100-68-5

MDL号

MFCD00008559

PubChem SID

24889102249000812490190916206931485334057

Beilstein号

FEMA编号

Flavis Number

PubChem CID

BRENDA数据库

2.1.1.91.14.14.11.8.5.31.14.12.111.14.13.2431.5.1.361.14.12.121.11.1.71.14.13.2361.11.2.31.14.14.111.11.1.111.14.13.921.11.1.101.14.13.81.11.2.21.14.13.221.14.13.84

ACToR数据库

100-68-5

CHEBI ID

CHEBI:134281

PubMed文献链接

240920082116826711121113230530952568222721261073

Reaxys Registry

1904179

BRENDA Ligand数据库

433933904225746492064387916280516799164317

BKMS React数据库

225746162805438793390443394920616431716799

PDBeChem数据库

HMDB数据库

CHEMBL

NMRShiftDB数据库

CompTox数据库

SABIO-RK数据库

MetaboLights数据库

MTBLS1071MTBLS2406MTBLS1642

SureChEMBL数据库

SCHEMBL7584

MetaCyc数据库

CPD-14757

PDB数据库

4hm8

数据登录号

化合物性质

分子相关蛋白质

PDB Bank

4HM8

分子相关蛋白质

分子图谱

暂无数据

点击上传数据

描述信息

MP Biomedicals

05216031

MP Biomedicals Rare Chemical collection

Sigma Aldrich

88470

Other Notes
高效促进剂，用于酸催化裂解 N-Z、O-苄基和 O-甲基保护基团1,2,3

T28002

包装
25, 100, 500 g in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

ChEBI

CHEBI:134281

An aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group.

描述信息

参考文献

PubChem文献

数据源提供

• Monolithiation is thought to occur initially on the ring, but rearrangement then gives the more stable phenylthiomethyllithium: J. Org. Chem., 31, 4097 (1966); Tetrahedron Lett., 1961 (1977). Further metallation occurs at the ortho-position. See, e.g.: Tetrahedron, 46, 861 (1990). Demetallation and acylation is the basis of a route to 3-substituted benzo[b]thiophenes: Synthesis, 888 (1988):

• Cation scavenger in the acidic deprotection of peptides; see, e.g.: Int. J. Pept. Prot. Res., 36, 255 (1990). See Appendix 6. The combination of the soft nucleophile thioanisole and the hard acid triflic acid has been used for the cleavage of methyl ethers, e.g. O-methyltyrosine, resistant to other methods: J. Chem. Soc., Chem. Commun., 971 (1979). The same conditions have been used for the cleavage of Cbz, Boc, benzyl and 4-methoxybenzyl protecting groups in peptide synthesis: Chem. Pharm. Bull., 28, 1214 (1980); 29, 600 (1981); J. Chem. Soc., Chem. Commun., 101 (1980); see also: Angew. Chem. Int. Ed., 33, 1729 (1994).

参考文献

生物活性

PubChem BioAssay

生物活性