2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

C13H16ClNO3S2 — CID 7816357

IUPAC2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@]1(NC(=O)CSc2ccc(Cl)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S2/c1-13(6-7-20(17,18)9-13)15-12(16)8-19-11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3,(H,15,16)/t13-/m0/s1
InChIKeyYGTBJVSSDFYKTG-ZDUSSCGKSA-N
MW333.86 g/mol
LogP2.13
Rot. Bonds4

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

2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7816357) has the molecular formula C13H16ClNO3S2 and a molecular weight of 333.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7816357
Molecular FormulaC13H16ClNO3S2
Molecular Weight333.86 g/mol
Exact Mass333.03
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@]1(NC(=O)CSc2ccc(Cl)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S2/c1-13(6-7-20(17,18)9-13)15-12(16)8-19-11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3,(H,15,16)/t13-/m0/s1
InChIKeyYGTBJVSSDFYKTG-ZDUSSCGKSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-difluorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 8926497
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 8571543
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 43301946
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 42939303
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 42983882
1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 43827990
3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide
CID 55331723
2-(2,5-dichlorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95284133
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 51146174
2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 94332857
2-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclopropyl]acetamide
CID 115877823
2-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34274909

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 7816357) is 2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is C[C@]1(NC(=O)CSc2ccc(Cl)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is YGTBJVSSDFYKTG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16ClNO3S2/c1-13(6-7-20(17,18)9-13)15-12(16)8-19-11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3,(H,15,16)/t13-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 333.86 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7816357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).