4-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid|4-(4-Thioxo-[1,3,5]triazinan-1-yl)butyric acid|4-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid|4-(4-Thioxo-1,3,5-triazinan-1-yl)butanoic a...

General Information

Structure

Molecular Formula

C₇H₁₃N₃O₂S

Molecular Mass

203.26202

Exact Mass

203.07284767

Charge

InChI

InChI=1S/C7H13N3O2S/c11-6(12)2-1-3-10-4-8-7(13)9-5-10/h1-5H2,(H,11,12)(H2,8,9,13)

InChIKey

VBMQYMHDBZIRNJ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCCN1CNC(=S)NC1

Isomeric Smiles

C1(=S)NCN(CN1)CCCC(=O)O

Calculated Properties

JChem

Acid pKa

4.945607

H Acceptors

H Donor

LogD (pH = 5.5)

-0.76522934

LogD (pH = 7.4)

-2.510215

Log P

-0.34680244

Molar Refractivity

52.135

Polarizability

20.671114

Polar Surface Area

64.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid

Synonyms

4-(4-Thioxo-[1,3,5]triazinan-1-yl)butyric acid4-(4-Thioxo-1,3,5-triazinan-1-yl)butanoic acid

IUPAC Traditional name

4-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD00522223

PubChem SID

160974109

PubChem CID

741681

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

TSCA Listed

false

Physical Property

Partition Coefficient

-0.511

Product Information

Purity

95+%

Properties

Related Proteins

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:10802