3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid

C15H19NO3S — CID 103866458

IUPAC3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid
SMILESCSC1CCCCC1NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H19NO3S/c1-20-13-8-3-2-7-12(13)16-14(17)10-5-4-6-11(9-10)15(18)19/h4-6,9,12-13H,2-3,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyUKVMYHQPIVFHJL-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.79
Rot. Bonds4

About 3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid

3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid (PubChem CID 103866458) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid
PubChem CID103866458
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid
SMILESCSC1CCCCC1NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H19NO3S/c1-20-13-8-3-2-7-12(13)16-14(17)10-5-4-6-11(9-10)15(18)19/h4-6,9,12-13H,2-3,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyUKVMYHQPIVFHJL-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid?
The IUPAC name of 3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid (CID 103866458) is 3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid is CSC1CCCCC1NC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid?
The InChIKey is UKVMYHQPIVFHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-20-13-8-3-2-7-12(13)16-14(17)10-5-4-6-11(9-10)15(18)19/h4-6,9,12-13H,2-3,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid?
3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid is sourced from PubChem (CID 103866458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).