2-(sulfanylmethyl)hexanenitrile

C7H13NS — CID 87925970

IUPAC2-(sulfanylmethyl)hexanenitrile
SMILESCCCCC(C#N)CS
InChIInChI=1S/C7H13NS/c1-2-3-4-7(5-8)6-9/h7,9H,2-4,6H2,1H3
InChIKeyLGGDONGACKDAKE-UHFFFAOYSA-N
MW143.25 g/mol
LogP2.25
Rot. Bonds4

About 2-(sulfanylmethyl)hexanenitrile

2-(sulfanylmethyl)hexanenitrile (PubChem CID 87925970) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 2-(sulfanylmethyl)hexanenitrile.

Molecular Properties

Compound Name2-(sulfanylmethyl)hexanenitrile
PubChem CID87925970
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name2-(sulfanylmethyl)hexanenitrile
SMILESCCCCC(C#N)CS
InChIInChI=1S/C7H13NS/c1-2-3-4-7(5-8)6-9/h7,9H,2-4,6H2,1H3
InChIKeyLGGDONGACKDAKE-UHFFFAOYSA-N
XLogP2.25
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethyl)hexanenitrile?
The IUPAC name of 2-(sulfanylmethyl)hexanenitrile (CID 87925970) is 2-(sulfanylmethyl)hexanenitrile.
What is the SMILES notation for 2-(sulfanylmethyl)hexanenitrile?
The canonical SMILES for 2-(sulfanylmethyl)hexanenitrile is CCCCC(C#N)CS.
What is the InChIKey of 2-(sulfanylmethyl)hexanenitrile?
The InChIKey is LGGDONGACKDAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-2-3-4-7(5-8)6-9/h7,9H,2-4,6H2,1H3.
What are the key properties of 2-(sulfanylmethyl)hexanenitrile?
2-(sulfanylmethyl)hexanenitrile has a molecular weight of 143.25 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)hexanenitrile is sourced from PubChem (CID 87925970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).