4-but-3-enylsulfanylbutanenitrile

C8H13NS — CID 126992432

IUPAC4-but-3-enylsulfanylbutanenitrile
SMILESC=CCCSCCCC#N
InChIInChI=1S/C8H13NS/c1-2-3-7-10-8-5-4-6-9/h2H,1,3-5,7-8H2
InChIKeyQDUSRYFYBXDVCL-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.60
Rot. Bonds6

About 4-but-3-enylsulfanylbutanenitrile

4-but-3-enylsulfanylbutanenitrile (PubChem CID 126992432) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 4-but-3-enylsulfanylbutanenitrile.

Molecular Properties

Compound Name4-but-3-enylsulfanylbutanenitrile
PubChem CID126992432
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name4-but-3-enylsulfanylbutanenitrile
SMILESC=CCCSCCCC#N
InChIInChI=1S/C8H13NS/c1-2-3-7-10-8-5-4-6-9/h2H,1,3-5,7-8H2
InChIKeyQDUSRYFYBXDVCL-UHFFFAOYSA-N
XLogP2.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-but-3-enylsulfanylpropylsulfanyl)but-1-ene
CID 59551659
oct-7-enenitrile
CID 10909562
4-(aminomethylsulfanyl)butanenitrile
CID 22373323
but-1-ene;pentanedinitrile
CID 174847080
octa-5,7-dienenitrile
CID 71403851
tetradeca-4,13-dienenitrile
CID 76548823
4-(2-pyrrolidin-1-ylethylsulfanyl)butanenitrile
CID 82531224
prop-2-enoic acid;undec-10-enenitrile
CID 118123784
hex-5-enenitrile;methyl hex-5-enoate
CID 88843727
(5E,10E)-trideca-5,10,12-trienenitrile
CID 101282449
5-(3-ethylsulfanylpropylsulfanyl)pent-1-ene
CID 11820260
(5E)-5-hydroxyiminopentanenitrile
CID 10011867

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enylsulfanylbutanenitrile?
The IUPAC name of 4-but-3-enylsulfanylbutanenitrile (CID 126992432) is 4-but-3-enylsulfanylbutanenitrile.
What is the SMILES notation for 4-but-3-enylsulfanylbutanenitrile?
The canonical SMILES for 4-but-3-enylsulfanylbutanenitrile is C=CCCSCCCC#N.
What is the InChIKey of 4-but-3-enylsulfanylbutanenitrile?
The InChIKey is QDUSRYFYBXDVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-2-3-7-10-8-5-4-6-9/h2H,1,3-5,7-8H2.
What are the key properties of 4-but-3-enylsulfanylbutanenitrile?
4-but-3-enylsulfanylbutanenitrile has a molecular weight of 155.27 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enylsulfanylbutanenitrile is sourced from PubChem (CID 126992432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).