N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide

C12H20N2O2S — CID 43393702

IUPACN-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
SMILESCN(C(=O)CSCCO)C1(C#N)CCCCC1
InChIInChI=1S/C12H20N2O2S/c1-14(11(16)9-17-8-7-15)12(10-13)5-3-2-4-6-12/h15H,2-9H2,1H3
InChIKeyNVQMYXMGTXJHFW-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.40
Rot. Bonds5

About N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide

N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide (PubChem CID 43393702) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
PubChem CID43393702
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide
SMILESCN(C(=O)CSCCO)C1(C#N)CCCCC1
InChIInChI=1S/C12H20N2O2S/c1-14(11(16)9-17-8-7-15)12(10-13)5-3-2-4-6-12/h15H,2-9H2,1H3
InChIKeyNVQMYXMGTXJHFW-UHFFFAOYSA-N
XLogP1.40
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
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 N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide (CID 43393702) is N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide is CN(C(=O)CSCCO)C1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide?
The InChIKey is NVQMYXMGTXJHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-14(11(16)9-17-8-7-15)12(10-13)5-3-2-4-6-12/h15H,2-9H2,1H3.
What are the key properties of N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide?
N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide has a molecular weight of 256.37 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-(2-hydroxyethylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 43393702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).