2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

C13H16ClNO3S2 — CID 51168866

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSCc1cccc(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S2/c14-11-3-1-2-10(6-11)7-19-8-13(16)15-12-4-5-20(17,18)9-12/h1-3,6,12H,4-5,7-9H2,(H,15,16)
InChIKeyCFKSCZBTYJGBQT-UHFFFAOYSA-N
MW333.86 g/mol
LogP1.88
Rot. Bonds5

About 2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 51168866) has the molecular formula C13H16ClNO3S2 and a molecular weight of 333.86 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID51168866
Molecular FormulaC13H16ClNO3S2
Molecular Weight333.86 g/mol
Exact Mass333.03
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSCc1cccc(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S2/c14-11-3-1-2-10(6-11)7-19-8-13(16)15-12-4-5-20(17,18)9-12/h1-3,6,12H,4-5,7-9H2,(H,15,16)
InChIKeyCFKSCZBTYJGBQT-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

2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 95207800
1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469
1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 110706175
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342
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
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803774
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 51168866) is 2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CSCc1cccc(Cl)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is CFKSCZBTYJGBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S2/c14-11-3-1-2-10(6-11)7-19-8-13(16)15-12-4-5-20(17,18)9-12/h1-3,6,12H,4-5,7-9H2,(H,15,16).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide 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 2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 51168866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).