2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide

C10H16N2O2S — CID 104957139

IUPAC2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
SMILESN#CCSCC(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C10H16N2O2S/c11-5-6-15-7-10(14)12-8-3-1-2-4-9(8)13/h8-9,13H,1-4,6-7H2,(H,12,14)/t8-,9-/m0/s1
InChIKeyFBEZQWKKZFSTDG-IUCAKERBSA-N
MW228.32 g/mol
LogP0.66
Rot. Bonds4

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

2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide (PubChem CID 104957139) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
PubChem CID104957139
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
SMILESN#CCSCC(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C10H16N2O2S/c11-5-6-15-7-10(14)12-8-3-1-2-4-9(8)13/h8-9,13H,1-4,6-7H2,(H,12,14)/t8-,9-/m0/s1
InChIKeyFBEZQWKKZFSTDG-IUCAKERBSA-N
XLogP0.66
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.66
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-[(1S,2S)-2-hydroxycyclohexyl]acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide (CID 104957139) is 2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide is N#CCSCC(=O)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide?
The InChIKey is FBEZQWKKZFSTDG-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16N2O2S/c11-5-6-15-7-10(14)12-8-3-1-2-4-9(8)13/h8-9,13H,1-4,6-7H2,(H,12,14)/t8-,9-/m0/s1.
What are the key properties of 2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide?
2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide has a molecular weight of 228.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide is sourced from PubChem (CID 104957139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).