3-butylsulfanylpropanenitrile

C7H13NS — CID 11469133

IUPAC3-butylsulfanylpropanenitrile
SMILESCCCCSCCC#N
InChIInChI=1S/C7H13NS/c1-2-3-6-9-7-4-5-8/h2-4,6-7H2,1H3
InChIKeyKEFNDTNKGPJECK-UHFFFAOYSA-N
MW143.25 g/mol
LogP2.43
Rot. Bonds5

About 3-butylsulfanylpropanenitrile

3-butylsulfanylpropanenitrile (PubChem CID 11469133) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 3-butylsulfanylpropanenitrile.

Molecular Properties

Compound Name3-butylsulfanylpropanenitrile
PubChem CID11469133
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name3-butylsulfanylpropanenitrile
SMILESCCCCSCCC#N
InChIInChI=1S/C7H13NS/c1-2-3-6-9-7-4-5-8/h2-4,6-7H2,1H3
InChIKeyKEFNDTNKGPJECK-UHFFFAOYSA-N
XLogP2.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-butylsulfanylpropanenitrile?
The IUPAC name of 3-butylsulfanylpropanenitrile (CID 11469133) is 3-butylsulfanylpropanenitrile.
What is the SMILES notation for 3-butylsulfanylpropanenitrile?
The canonical SMILES for 3-butylsulfanylpropanenitrile is CCCCSCCC#N.
What is the InChIKey of 3-butylsulfanylpropanenitrile?
The InChIKey is KEFNDTNKGPJECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-2-3-6-9-7-4-5-8/h2-4,6-7H2,1H3.
What are the key properties of 3-butylsulfanylpropanenitrile?
3-butylsulfanylpropanenitrile has a molecular weight of 143.25 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanylpropanenitrile is sourced from PubChem (CID 11469133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).