2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide

C13H22N2O2S — CID 65119595

IUPAC2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
SMILESCC1(C)CCC(O)(CNC(=O)CSCC#N)CC1
InChIInChI=1S/C13H22N2O2S/c1-12(2)3-5-13(17,6-4-12)10-15-11(16)9-18-8-7-14/h17H,3-6,8-10H2,1-2H3,(H,15,16)
InChIKeyGSQXDFRPRFBPQJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.69
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide

2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide (PubChem CID 65119595) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
PubChem CID65119595
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
SMILESCC1(C)CCC(O)(CNC(=O)CSCC#N)CC1
InChIInChI=1S/C13H22N2O2S/c1-12(2)3-5-13(17,6-4-12)10-15-11(16)9-18-8-7-14/h17H,3-6,8-10H2,1-2H3,(H,15,16)
InChIKeyGSQXDFRPRFBPQJ-UHFFFAOYSA-N
XLogP1.69
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide (CID 65119595) is 2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide is CC1(C)CCC(O)(CNC(=O)CSCC#N)CC1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide?
The InChIKey is GSQXDFRPRFBPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-12(2)3-5-13(17,6-4-12)10-15-11(16)9-18-8-7-14/h17H,3-6,8-10H2,1-2H3,(H,15,16).
What are the key properties of 2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide?
2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide has a molecular weight of 270.40 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide is sourced from PubChem (CID 65119595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).