N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide

C17H22N2OS — CID 95788643

IUPACN-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N[C@H](C#N)C2CCCCC2)cc1
InChIInChI=1S/C17H22N2OS/c1-13-7-9-15(10-8-13)21-12-17(20)19-16(11-18)14-5-3-2-4-6-14/h7-10,14,16H,2-6,12H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyXOLVACJWVRHYOT-MRXNPFEDSA-N
MW302.44 g/mol
LogP3.68
Rot. Bonds5

About N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide

N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 95788643) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide
PubChem CID95788643
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N[C@H](C#N)C2CCCCC2)cc1
InChIInChI=1S/C17H22N2OS/c1-13-7-9-15(10-8-13)21-12-17(20)19-16(11-18)14-5-3-2-4-6-14/h7-10,14,16H,2-6,12H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyXOLVACJWVRHYOT-MRXNPFEDSA-N
XLogP3.68
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide (CID 95788643) is N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)N[C@H](C#N)C2CCCCC2)cc1.
What is the InChIKey of N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is XOLVACJWVRHYOT-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-13-7-9-15(10-8-13)21-12-17(20)19-16(11-18)14-5-3-2-4-6-14/h7-10,14,16H,2-6,12H2,1H3,(H,19,20)/t16-/m1/s1.
What are the key properties of N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide?
N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 302.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano(cyclohexyl)methyl]-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 95788643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).