2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid

C13H15NO3S — CID 43296386

IUPAC2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
SMILESCN(C(=O)c1ccccc1C(=O)O)C1CCSC1
InChIInChI=1S/C13H15NO3S/c1-14(9-6-7-18-8-9)12(15)10-4-2-3-5-11(10)13(16)17/h2-5,9H,6-8H2,1H3,(H,16,17)
InChIKeyQKHLBUAECMPIDU-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.96
Rot. Bonds3

About 2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid

2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid (PubChem CID 43296386) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
PubChem CID43296386
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
SMILESCN(C(=O)c1ccccc1C(=O)O)C1CCSC1
InChIInChI=1S/C13H15NO3S/c1-14(9-6-7-18-8-9)12(15)10-4-2-3-5-11(10)13(16)17/h2-5,9H,6-8H2,1H3,(H,16,17)
InChIKeyQKHLBUAECMPIDU-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
CID 103428743
2-chloro-N-methyl-N-(thiolan-3-yl)furan-3-carboxamide
CID 106685400
2,3-difluoro-N-methyl-N-(thiolan-3-yl)pyridine-4-carboxamide
CID 105380355
2-[methyl(thiolan-3-yl)amino]pyridine-3-carboxylic acid
CID 43296968
3-hydrazinyl-N-methyl-2-nitro-N-(thiolan-3-yl)benzamide
CID 115549555
2-(4-hydroxypiperidin-1-yl)-N-methyl-2-phenyl-N-(thiolan-3-yl)acetamide
CID 75503734
2-amino-N-methyl-2-phenyl-N-(thiolan-3-yl)propanamide;hydrochloride
CID 120597645
3-iodo-N-methyl-N-(thiolan-3-yl)benzamide
CID 55137571
5-amino-2,4-difluoro-N-methyl-N-(thiolan-3-yl)benzamide
CID 61093800
1-(2-aminophenyl)-N-methyl-N-(thiolan-3-yl)pyrazole-3-carboxamide
CID 43475571
2-[methyl(thiolan-3-yl)amino]-1-phenylethanone
CID 62050593
3-amino-N-methyl-3-phenyl-N-(thiolan-3-yl)propanamide
CID 43296719

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid (CID 43296386) is 2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid is CN(C(=O)c1ccccc1C(=O)O)C1CCSC1.
What is the InChIKey of 2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid?
The InChIKey is QKHLBUAECMPIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-14(9-6-7-18-8-9)12(15)10-4-2-3-5-11(10)13(16)17/h2-5,9H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid?
2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid has a molecular weight of 265.33 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 43296386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).