3-propylsulfanylpropanenitrile

C6H11NS — CID 12613427

IUPAC3-propylsulfanylpropanenitrile
SMILESCCCSCCC#N
InChIInChI=1S/C6H11NS/c1-2-5-8-6-3-4-7/h2-3,5-6H2,1H3
InChIKeyLJMRNIWYGSYMSF-UHFFFAOYSA-N
MW129.23 g/mol
LogP2.04
Rot. Bonds4

About 3-propylsulfanylpropanenitrile

3-propylsulfanylpropanenitrile (PubChem CID 12613427) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 3-propylsulfanylpropanenitrile.

Molecular Properties

Compound Name3-propylsulfanylpropanenitrile
PubChem CID12613427
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name3-propylsulfanylpropanenitrile
SMILESCCCSCCC#N
InChIInChI=1S/C6H11NS/c1-2-5-8-6-3-4-7/h2-3,5-6H2,1H3
InChIKeyLJMRNIWYGSYMSF-UHFFFAOYSA-N
XLogP2.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 52.04
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-propylsulfanylpropanenitrile?
The IUPAC name of 3-propylsulfanylpropanenitrile (CID 12613427) is 3-propylsulfanylpropanenitrile.
What is the SMILES notation for 3-propylsulfanylpropanenitrile?
The canonical SMILES for 3-propylsulfanylpropanenitrile is CCCSCCC#N.
What is the InChIKey of 3-propylsulfanylpropanenitrile?
The InChIKey is LJMRNIWYGSYMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-2-5-8-6-3-4-7/h2-3,5-6H2,1H3.
What are the key properties of 3-propylsulfanylpropanenitrile?
3-propylsulfanylpropanenitrile has a molecular weight of 129.23 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanylpropanenitrile is sourced from PubChem (CID 12613427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).