N-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide

C13H22N2O2S — CID 66113858

IUPACN-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide
SMILESCN(C(=O)CSCCCO)C1(C#N)CCCCC1
InChIInChI=1S/C13H22N2O2S/c1-15(12(17)10-18-9-5-8-16)13(11-14)6-3-2-4-7-13/h16H,2-10H2,1H3
InChIKeyBQKPZWGTFUDLJJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.79
Rot. Bonds6

About N-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide

N-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide (PubChem CID 66113858) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide
PubChem CID66113858
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC NameN-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide
SMILESCN(C(=O)CSCCCO)C1(C#N)CCCCC1
InChIInChI=1S/C13H22N2O2S/c1-15(12(17)10-18-9-5-8-16)13(11-14)6-3-2-4-7-13/h16H,2-10H2,1H3
InChIKeyBQKPZWGTFUDLJJ-UHFFFAOYSA-N
XLogP1.79
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.79
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-(3-hydroxypropylsulfanyl)-N-methylacetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide (CID 66113858) is N-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide is CN(C(=O)CSCCCO)C1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide?
The InChIKey is BQKPZWGTFUDLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-15(12(17)10-18-9-5-8-16)13(11-14)6-3-2-4-7-13/h16H,2-10H2,1H3.
What are the key properties of N-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide?
N-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide has a molecular weight of 270.40 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-(3-hydroxypropylsulfanyl)-N-methylacetamide is sourced from PubChem (CID 66113858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).