2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile

C10H15NS2 — CID 71397997

IUPAC2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile
SMILESCSC(C#N)SCC1=CCCCC1
InChIInChI=1S/C10H15NS2/c1-12-10(7-11)13-8-9-5-3-2-4-6-9/h5,10H,2-4,6,8H2,1H3
InChIKeyHOJHEFQQJIRJOB-UHFFFAOYSA-N
MW213.37 g/mol
LogP3.43
Rot. Bonds4

About 2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile

2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile (PubChem CID 71397997) has the molecular formula C10H15NS2 and a molecular weight of 213.37 g/mol. Its IUPAC name is 2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile.

Molecular Properties

Compound Name2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile
PubChem CID71397997
Molecular FormulaC10H15NS2
Molecular Weight213.37 g/mol
Exact Mass213.06
IUPAC Name2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile
SMILESCSC(C#N)SCC1=CCCCC1
InChIInChI=1S/C10H15NS2/c1-12-10(7-11)13-8-9-5-3-2-4-6-9/h5,10H,2-4,6,8H2,1H3
InChIKeyHOJHEFQQJIRJOB-UHFFFAOYSA-N
XLogP3.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile?
The IUPAC name of 2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile (CID 71397997) is 2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile.
What is the SMILES notation for 2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile?
The canonical SMILES for 2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile is CSC(C#N)SCC1=CCCCC1.
What is the InChIKey of 2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile?
The InChIKey is HOJHEFQQJIRJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS2/c1-12-10(7-11)13-8-9-5-3-2-4-6-9/h5,10H,2-4,6,8H2,1H3.
What are the key properties of 2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile?
2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile has a molecular weight of 213.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-ylmethylsulfanyl)-2-methylsulfanylacetonitrile is sourced from PubChem (CID 71397997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).