(3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide

C13H17NO3S — CID 9069926

IUPAC(3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H17NO3S/c1-9-4-3-5-12(10(9)2)14-13(15)11-6-7-18(16,17)8-11/h3-5,11H,6-8H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKeyBMZVFUNLNZHGRC-LLVKDONJSA-N
MW267.35 g/mol
LogP1.68
Rot. Bonds2

About (3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide

(3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 9069926) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID9069926
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide
SMILESCc1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H17NO3S/c1-9-4-3-5-12(10(9)2)14-13(15)11-6-7-18(16,17)8-11/h3-5,11H,6-8H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKeyBMZVFUNLNZHGRC-LLVKDONJSA-N
XLogP1.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(2-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 94015109
N-(2,3-dimethylphenyl)oxane-4-carboxamide
CID 31962553
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
N-(2,6-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110857554
N-(2,3-dimethylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119261898
N-(2-cyanophenyl)-1,1-dioxothiolane-3-carboxamide
CID 60674718
N-[2-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64911937
2-N-(2,3-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)-1-N-ethylcyclopropane-1,2-dicarboxamide
CID 109138846
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
N-(2,3-dimethylphenyl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146000
N-(2,3-dimethylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119670575
1-N-cyclohexyl-4-N-(2,3-dimethylphenyl)cyclohexane-1,4-dicarboxamide
CID 109146152

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide (CID 9069926) is (3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide is Cc1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of (3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is BMZVFUNLNZHGRC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-4-3-5-12(10(9)2)14-13(15)11-6-7-18(16,17)8-11/h3-5,11H,6-8H2,1-2H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide?
(3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,3-dimethylphenyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 9069926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).