CAS 45185-76-0|Methyl 4-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)-benzenecarboxylate|methyl 4-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)benzoate|methyl 4-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)benzoate...

General Information

Structure

Molecular Formula

C₁₂H₁₅NO₄S

Molecular Mass

269.3168

Exact Mass

269.07217897

Charge

InChI

InChI=1S/C12H15NO4S/c1-17-12(14)10-2-4-11(5-3-10)13-6-8-18(15,16)9-7-13/h2-5H,6-9H2,1H3

InChIKey

IMLAPXMJROBNSS-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1ccc(cc1)N1CCS(=O)(=O)CC1

Isomeric Smiles

S1(=O)(=O)CCN(c2ccc(C(=O)OC)cc2)CC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.74512225

LogD (pH = 7.4)

0.74512345

Log P

0.74512345

Molar Refractivity

68.1137

Polarizability

26.754005

Polar Surface Area

63.68

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Methyl 4-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)-benzenecarboxylatemethyl 4-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)benzenecarboxylate

IUPAC name

methyl 4-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)benzoate methyl 4-(1,1-dioxo-1λ⁶,4-thiomorpholin-4-yl)benzoate

IUPAC Traditional name

methyl 4-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)benzoate methyl 4-(1,1-dioxo-1λ⁶,4-thiomorpholin-4-yl)benzoate

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties

Product Information

Purity

>95%

Physical Property

Melting Point

154-156°C

154 - 156 °C

Safety Information

TSCA Listed

false

Storage Warning

IRRITANT

MSDS Link

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Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• CAS Number

• MDL Number

• PubChem CID

• PubChem SID

Properties

• Product Information

• Physical Property

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:41428