N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide

C13H16ClNO3S2 — CID 47115488

IUPACN-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
SMILESCc1c(Cl)cccc1NC(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S2/c1-9-11(14)3-2-4-12(9)15-13(16)7-19-10-5-6-20(17,18)8-10/h2-4,10H,5-8H2,1H3,(H,15,16)
InChIKeyYESHCAWAOXRQDS-UHFFFAOYSA-N
MW333.86 g/mol
LogP2.51
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide

N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide (PubChem CID 47115488) has the molecular formula C13H16ClNO3S2 and a molecular weight of 333.86 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
PubChem CID47115488
Molecular FormulaC13H16ClNO3S2
Molecular Weight333.86 g/mol
Exact Mass333.03
IUPAC NameN-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
SMILESCc1c(Cl)cccc1NC(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S2/c1-9-11(14)3-2-4-12(9)15-13(16)7-19-10-5-6-20(17,18)8-10/h2-4,10H,5-8H2,1H3,(H,15,16)
InChIKeyYESHCAWAOXRQDS-UHFFFAOYSA-N
XLogP2.51
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115521
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylphenyl)acetamide
CID 3164029
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9043887
N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950154
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668258
N-(3-chloro-4-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9046130
4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82878076
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 55407153
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
2-(1,1-dioxothiolan-3-yl)-N-(3-hydroxy-2-methylphenyl)acetamide
CID 64795292
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide (CID 47115488) is N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide is Cc1c(Cl)cccc1NC(=O)CSC1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide?
The InChIKey is YESHCAWAOXRQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S2/c1-9-11(14)3-2-4-12(9)15-13(16)7-19-10-5-6-20(17,18)8-10/h2-4,10H,5-8H2,1H3,(H,15,16).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide?
N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide has a molecular weight of 333.86 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide is sourced from PubChem (CID 47115488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).