3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid

C13H17NO3S — CID 11694647

IUPAC3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid
SMILESNC(=O)C(CCCS)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO3S/c14-12(15)10(5-2-6-18)7-9-3-1-4-11(8-9)13(16)17/h1,3-4,8,10,18H,2,5-7H2,(H2,14,15)(H,16,17)
InChIKeyKSGSHIYQUPDDPN-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.74
Rot. Bonds7

About 3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid

3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid (PubChem CID 11694647) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid.

Molecular Properties

Compound Name3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid
PubChem CID11694647
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid
SMILESNC(=O)C(CCCS)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO3S/c14-12(15)10(5-2-6-18)7-9-3-1-4-11(8-9)13(16)17/h1,3-4,8,10,18H,2,5-7H2,(H2,14,15)(H,16,17)
InChIKeyKSGSHIYQUPDDPN-UHFFFAOYSA-N
XLogP1.74
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid?
The IUPAC name of 3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid (CID 11694647) is 3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid.
What is the SMILES notation for 3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid?
The canonical SMILES for 3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid is NC(=O)C(CCCS)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid?
The InChIKey is KSGSHIYQUPDDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c14-12(15)10(5-2-6-18)7-9-3-1-4-11(8-9)13(16)17/h1,3-4,8,10,18H,2,5-7H2,(H2,14,15)(H,16,17).
What are the key properties of 3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid?
3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid has a molecular weight of 267.35 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carbamoyl-5-sulfanylpentyl)benzoic acid is sourced from PubChem (CID 11694647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).