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

C13H15Cl2NO3S — CID 2555248

IUPAC2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@]1(NC(=O)Cc2ccc(Cl)c(Cl)c2)CCS(=O)(=O)C1
InChIInChI=1S/C13H15Cl2NO3S/c1-13(4-5-20(18,19)8-13)16-12(17)7-9-2-3-10(14)11(15)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyBUYRKLHNULTZIP-ZDUSSCGKSA-N
MW336.24 g/mol
LogP2.23
Rot. Bonds3

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

2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 2555248) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID2555248
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Name2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@]1(NC(=O)Cc2ccc(Cl)c(Cl)c2)CCS(=O)(=O)C1
InChIInChI=1S/C13H15Cl2NO3S/c1-13(4-5-20(18,19)8-13)16-12(17)7-9-2-3-10(14)11(15)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyBUYRKLHNULTZIP-ZDUSSCGKSA-N
XLogP2.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dichlorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95284133
2-(3-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 25473740
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18081197
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 51183630
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid
CID 125153020
2,4-dichloro-5-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 47114810
2-(2-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 18157918
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8752923
3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 78991855
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95652564
N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81145602

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 2555248) is 2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is C[C@]1(NC(=O)Cc2ccc(Cl)c(Cl)c2)CCS(=O)(=O)C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is BUYRKLHNULTZIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-13(4-5-20(18,19)8-13)16-12(17)7-9-2-3-10(14)11(15)6-9/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)/t13-/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 336.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 2555248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).