2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide

C11H18N2O2S — CID 65114138

IUPAC2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
SMILESN#CCSCC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C11H18N2O2S/c12-6-7-16-8-10(14)13-9-11(15)4-2-1-3-5-11/h15H,1-5,7-9H2,(H,13,14)
InChIKeyCXIBLRWEAQCYQB-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.05
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide

2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide (PubChem CID 65114138) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
PubChem CID65114138
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
SMILESN#CCSCC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C11H18N2O2S/c12-6-7-16-8-10(14)13-9-11(15)4-2-1-3-5-11/h15H,1-5,7-9H2,(H,13,14)
InChIKeyCXIBLRWEAQCYQB-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-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
CID 65119595
1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81361593
2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide
CID 62520946
2-[1-[[2-(cyanomethylsulfanyl)acetyl]amino]cyclohexyl]acetic acid
CID 64672525
N-[(1-hydroxycyclobutyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111539371
2-amino-N-[(1-hydroxycycloheptyl)methyl]acetamide
CID 65122282
2-hydroxy-N-[(1-hydroxycyclopentyl)methyl]acetamide
CID 130634547
2-[(4-cyanophenyl)methylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445375
2-(cyanomethylsulfanyl)acetohydrazide
CID 43348499
N-[(1-hydroxycyclopentyl)methyl]-2-(propylamino)acetamide
CID 65106366
2-(1-aminocyclohexyl)-N-[(1-hydroxycycloheptyl)methyl]acetamide
CID 65122600
1-cyano-N-[(1-hydroxycycloheptyl)methyl]cyclopentane-1-carboxamide
CID 111428584

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide (CID 65114138) is 2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide is N#CCSCC(=O)NCC1(O)CCCCC1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide?
The InChIKey is CXIBLRWEAQCYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c12-6-7-16-8-10(14)13-9-11(15)4-2-1-3-5-11/h15H,1-5,7-9H2,(H,13,14).
What are the key properties of 2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide?
2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]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-hydroxycyclohexyl)methyl]acetamide is sourced from PubChem (CID 65114138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).