2-(cyclopropanecarbonylsulfanyl)benzoic acid

C11H10O3S — CID 86603549

IUPAC2-(cyclopropanecarbonylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SC(=O)C1CC1
InChIInChI=1S/C11H10O3S/c12-10(13)8-3-1-2-4-9(8)15-11(14)7-5-6-7/h1-4,7H,5-6H2,(H,12,13)
InChIKeyGJQKPDGCTOLUEG-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.41
Rot. Bonds3

About 2-(cyclopropanecarbonylsulfanyl)benzoic acid

2-(cyclopropanecarbonylsulfanyl)benzoic acid (PubChem CID 86603549) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(cyclopropanecarbonylsulfanyl)benzoic acid
PubChem CID86603549
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name2-(cyclopropanecarbonylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SC(=O)C1CC1
InChIInChI=1S/C11H10O3S/c12-10(13)8-3-1-2-4-9(8)15-11(14)7-5-6-7/h1-4,7H,5-6H2,(H,12,13)
InChIKeyGJQKPDGCTOLUEG-UHFFFAOYSA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-diphenylacetyl)sulfanylbenzoic acid
CID 102581824
S-phenyl cyclopentanecarbothioate
CID 14090314
2-(oxan-4-ylsulfanyl)benzoic acid
CID 62995870
2-(2-carboxyphenyl)sulfanyloxysulfanylbenzoic acid
CID 23514240
N'-(cyclopropanecarbonyl)-2-methylsulfanylbenzohydrazide
CID 26798777
2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid
CID 1479389
2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
cyclopropyl-(2-methylsulfanylphenyl)methanone
CID 24724093
2-(3,4-dimethylcyclohexyl)sulfanylbenzoic acid
CID 64739748
2-(trichloromethylsulfanyl)benzoic acid
CID 141187779
2-(3-methylcyclohexyl)sulfanylbenzoic acid
CID 62721517
2-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)benzoic acid
CID 17038871

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylsulfanyl)benzoic acid?
The IUPAC name of 2-(cyclopropanecarbonylsulfanyl)benzoic acid (CID 86603549) is 2-(cyclopropanecarbonylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(cyclopropanecarbonylsulfanyl)benzoic acid?
The canonical SMILES for 2-(cyclopropanecarbonylsulfanyl)benzoic acid is O=C(O)c1ccccc1SC(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonylsulfanyl)benzoic acid?
The InChIKey is GJQKPDGCTOLUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c12-10(13)8-3-1-2-4-9(8)15-11(14)7-5-6-7/h1-4,7H,5-6H2,(H,12,13).
What are the key properties of 2-(cyclopropanecarbonylsulfanyl)benzoic acid?
2-(cyclopropanecarbonylsulfanyl)benzoic acid has a molecular weight of 222.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylsulfanyl)benzoic acid is sourced from PubChem (CID 86603549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).