4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid

C17H20N2O3S — CID 87700089

IUPAC4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H20N2O3S/c18-9-10-19-16(20)15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)17(21)22/h5-8,13,15H,1-4,10-11H2,(H,19,20)(H,21,22)/t13-,15+/m0/s1
InChIKeyYZGMRDRQQUBYRW-DZGCQCFKSA-N
MW332.43 g/mol
LogP2.92
Rot. Bonds6

About 4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid

4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid (PubChem CID 87700089) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid
PubChem CID87700089
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H20N2O3S/c18-9-10-19-16(20)15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)17(21)22/h5-8,13,15H,1-4,10-11H2,(H,19,20)(H,21,22)/t13-,15+/m0/s1
InChIKeyYZGMRDRQQUBYRW-DZGCQCFKSA-N
XLogP2.92
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid (CID 87700089) is 4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid is N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid?
The InChIKey is YZGMRDRQQUBYRW-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H20N2O3S/c18-9-10-19-16(20)15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)17(21)22/h5-8,13,15H,1-4,10-11H2,(H,19,20)(H,21,22)/t13-,15+/m0/s1.
What are the key properties of 4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid?
4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid has a molecular weight of 332.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 87700089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).