4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid

C13H13NO3S — CID 114188190

IUPAC4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
SMILESC#CCSCCNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13NO3S/c1-2-8-18-9-7-14-12(15)10-3-5-11(6-4-10)13(16)17/h1,3-6H,7-9H2,(H,14,15)(H,16,17)
InChIKeyWFDGZQJKJQDQSK-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.48
Rot. Bonds6

About 4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid

4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid (PubChem CID 114188190) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
PubChem CID114188190
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
SMILESC#CCSCCNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H13NO3S/c1-2-8-18-9-7-14-12(15)10-3-5-11(6-4-10)13(16)17/h1,3-6H,7-9H2,(H,14,15)(H,16,17)
InChIKeyWFDGZQJKJQDQSK-UHFFFAOYSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103855176
4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425242
6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide
CID 103824835
3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103842048
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 106431270
N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide
CID 113240176
2-oxo-N-(2-prop-2-ynylsulfanylethyl)-1,3-dihydroindole-6-carboxamide
CID 102737406
2-amino-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103950289
5-amino-N-(2-prop-2-ynylsulfanylethyl)pyridine-2-carboxamide
CID 106425176
2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103733947
2-amino-2-phenyl-N-(2-prop-2-ynylsulfanylethyl)propanamide
CID 114187562

Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid?
The IUPAC name of 4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid (CID 114188190) is 4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid?
The canonical SMILES for 4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid is C#CCSCCNC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid?
The InChIKey is WFDGZQJKJQDQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-2-8-18-9-7-14-12(15)10-3-5-11(6-4-10)13(16)17/h1,3-6H,7-9H2,(H,14,15)(H,16,17).
What are the key properties of 4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid?
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid has a molecular weight of 263.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid is sourced from PubChem (CID 114188190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).