2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide

C11H18N2O2S — CID 62520946

IUPAC2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide
SMILESN#CCSCC(=O)NC1(CO)CCCCC1
InChIInChI=1S/C11H18N2O2S/c12-6-7-16-8-10(15)13-11(9-14)4-2-1-3-5-11/h14H,1-5,7-9H2,(H,13,15)
InChIKeyBXLIILAIYFBTGR-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.05
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide

2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide (PubChem CID 62520946) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide
PubChem CID62520946
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide
SMILESN#CCSCC(=O)NC1(CO)CCCCC1
InChIInChI=1S/C11H18N2O2S/c12-6-7-16-8-10(15)13-11(9-14)4-2-1-3-5-11/h14H,1-5,7-9H2,(H,13,15)
InChIKeyBXLIILAIYFBTGR-UHFFFAOYSA-N
XLogP1.05
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.05
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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Related Compounds

2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid
CID 64672525
2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
CID 65114138
N-[1-(hydroxymethyl)cyclohexyl]-2-(2-phenylethylsulfanyl)acetamide
CID 62521811
2-(cyanomethylsulfanyl)-N-cyclohexylacetamide
CID 60746455
N-[1-(hydroxymethyl)cyclohexyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 62520044
1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81361593
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 62518929
3-amino-N-[1-(hydroxymethyl)cyclohexyl]propanamide
CID 62553033
N-[1-(hydroxymethyl)cyclopentyl]-2-[1-(methylamino)cyclohexyl]acetamide
CID 65242231
2-(cyanomethylsulfanyl)acetohydrazide
CID 43348499
2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 83214663
N-(1-cyanocyclopentyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 43392467

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide (CID 62520946) is 2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide is N#CCSCC(=O)NC1(CO)CCCCC1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide?
The InChIKey is BXLIILAIYFBTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c12-6-7-16-8-10(15)13-11(9-14)4-2-1-3-5-11/h14H,1-5,7-9H2,(H,13,15).
What are the key properties of 2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide?
2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide has a molecular weight of 242.34 g/mol, XLogP of 1.05, 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-(hydroxymethyl)cyclohexyl]acetamide is sourced from PubChem (CID 62520946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).