N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide

C13H16ClNO3S2 — CID 78814527

IUPACN-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
SMILESO=C(CSC1CCS(=O)(=O)C1)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3S2/c14-11-3-1-10(2-4-11)7-15-13(16)8-19-12-5-6-20(17,18)9-12/h1-4,12H,5-9H2,(H,15,16)
InChIKeyMKNPBYSZVIRNEA-UHFFFAOYSA-N
MW333.86 g/mol
LogP1.88
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide

N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide (PubChem CID 78814527) has the molecular formula C13H16ClNO3S2 and a molecular weight of 333.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
PubChem CID78814527
Molecular FormulaC13H16ClNO3S2
Molecular Weight333.86 g/mol
Exact Mass333.03
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
SMILESO=C(CSC1CCS(=O)(=O)C1)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3S2/c14-11-3-1-10(2-4-11)7-15-13(16)8-19-12-5-6-20(17,18)9-12/h1-4,12H,5-9H2,(H,15,16)
InChIKeyMKNPBYSZVIRNEA-UHFFFAOYSA-N
XLogP1.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 51923904
N-[(3,4-dimethoxyphenyl)methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9269143
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 8589661
N-(5-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115521
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9262089
N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 45351912
3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109021800
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9043887
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
N-[(4-chlorophenyl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 54925408
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 55407153
N-(3-chloro-2-methylphenyl)-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 47115488

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide (CID 78814527) is N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide is O=C(CSC1CCS(=O)(=O)C1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide?
The InChIKey is MKNPBYSZVIRNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S2/c14-11-3-1-10(2-4-11)7-15-13(16)8-19-12-5-6-20(17,18)9-12/h1-4,12H,5-9H2,(H,15,16).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide?
N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide has a molecular weight of 333.86 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide is sourced from PubChem (CID 78814527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).