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

C14H18ClNO3S2 — CID 94332857

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@@]1(NC(=O)CSCc2cccc(Cl)c2)CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClNO3S2/c1-14(5-6-21(18,19)10-14)16-13(17)9-20-8-11-3-2-4-12(15)7-11/h2-4,7H,5-6,8-10H2,1H3,(H,16,17)/t14-/m1/s1
InChIKeySAPYAHGYIDUVCH-CQSZACIVSA-N
MW347.89 g/mol
LogP2.27
Rot. Bonds5

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

2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 94332857) has the molecular formula C14H18ClNO3S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID94332857
Molecular FormulaC14H18ClNO3S2
Molecular Weight347.89 g/mol
Exact Mass347.04
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@@]1(NC(=O)CSCc2cccc(Cl)c2)CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClNO3S2/c1-14(5-6-21(18,19)10-14)16-13(17)9-20-8-11-3-2-4-12(15)7-11/h2-4,7H,5-6,8-10H2,1H3,(H,16,17)/t14-/m1/s1
InChIKeySAPYAHGYIDUVCH-CQSZACIVSA-N
XLogP2.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 51146174
2-(3-chlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7818825
2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51168866
2-(3-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 25473740
2-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34274909
2-(2,5-dichlorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95284133
2-[(3-chlorophenyl)methylsulfanyl]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362449
2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
CID 9179466
N-(5-chloro-2-hydroxyphenyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 56581526
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 875851
2-(3-hydroxypropylsulfanyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 66128070
2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 893713

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 94332857) is 2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is C[C@@]1(NC(=O)CSCc2cccc(Cl)c2)CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is SAPYAHGYIDUVCH-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18ClNO3S2/c1-14(5-6-21(18,19)10-14)16-13(17)9-20-8-11-3-2-4-12(15)7-11/h2-4,7H,5-6,8-10H2,1H3,(H,16,17)/t14-/m1/s1.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-[(3-chlorophenyl)methylsulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 347.89 g/mol, XLogP of 2.27, 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-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 94332857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).