(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide

C12H15NO3S — CID 8871781

IUPAC(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H15NO3S/c1-9-3-2-4-11(7-9)13-12(14)10-5-6-17(15,16)8-10/h2-4,7,10H,5-6,8H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyWUHABVSGTOHYRG-SNVBAGLBSA-N
MW253.32 g/mol
LogP1.37
Rot. Bonds2

About (3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide

(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 8871781) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID8871781
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H15NO3S/c1-9-3-2-4-11(7-9)13-12(14)10-5-6-17(15,16)8-10/h2-4,7,10H,5-6,8H2,1H3,(H,13,14)/t10-/m1/s1
InChIKeyWUHABVSGTOHYRG-SNVBAGLBSA-N
XLogP1.37
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110856707
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride
CID 119441093
(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263
4-N-(3,5-dimethylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150418
N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110861051
methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate
CID 42941740
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
N-[4-(3-methylanilino)phenyl]cyclopropanecarboxamide
CID 112985938
(3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9069926
N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 62057642
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)thiourea
CID 3752369

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide (CID 8871781) is (3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide is Cc1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of (3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is WUHABVSGTOHYRG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-3-2-4-11(7-9)13-12(14)10-5-6-17(15,16)8-10/h2-4,7,10H,5-6,8H2,1H3,(H,13,14)/t10-/m1/s1.
What are the key properties of (3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide?
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 253.32 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 8871781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).