5-butylsulfinylpentanenitrile

C9H17NOS — CID 64691945

IUPAC5-butylsulfinylpentanenitrile
SMILESCCCCS(=O)CCCCC#N
InChIInChI=1S/C9H17NOS/c1-2-3-8-12(11)9-6-4-5-7-10/h2-6,8-9H2,1H3
InChIKeyMZLRVVXVRFUNNJ-UHFFFAOYSA-N
MW187.31 g/mol
LogP2.23
Rot. Bonds7

About 5-butylsulfinylpentanenitrile

5-butylsulfinylpentanenitrile (PubChem CID 64691945) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 5-butylsulfinylpentanenitrile.

Molecular Properties

Compound Name5-butylsulfinylpentanenitrile
PubChem CID64691945
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name5-butylsulfinylpentanenitrile
SMILESCCCCS(=O)CCCCC#N
InChIInChI=1S/C9H17NOS/c1-2-3-8-12(11)9-6-4-5-7-10/h2-6,8-9H2,1H3
InChIKeyMZLRVVXVRFUNNJ-UHFFFAOYSA-N
XLogP2.23
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-butylsulfinylpentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butylsulfinyl-2,2-dimethylbutanenitrile
CID 65263242
1-heptadecylsulfinylheptadecane
CID 54059826
octadecanenitrile
CID 12532
1-propylsulfinylbutane
CID 564183
undecanenitrile
CID 16722
4-cyanobutane-1-sulfinic acid
CID 91036742
5-[(3,5-dimethylphenyl)methylsulfinyl]pentanenitrile
CID 79035594
5-(cyclopentylmethylsulfinyl)pentanenitrile
CID 64698774
4-(2-aminopropylsulfinyl)butanenitrile
CID 81189772
henicos-10-ynenitrile;hydrochloride
CID 142049012
1-(2-fluoroethylsulfinyl)pentane
CID 56992126
3-pentylsulfinylpropan-1-ol
CID 12518269

Frequently Asked Questions

What is the IUPAC name of 5-butylsulfinylpentanenitrile?
The IUPAC name of 5-butylsulfinylpentanenitrile (CID 64691945) is 5-butylsulfinylpentanenitrile.
What is the SMILES notation for 5-butylsulfinylpentanenitrile?
The canonical SMILES for 5-butylsulfinylpentanenitrile is CCCCS(=O)CCCCC#N.
What is the InChIKey of 5-butylsulfinylpentanenitrile?
The InChIKey is MZLRVVXVRFUNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-2-3-8-12(11)9-6-4-5-7-10/h2-6,8-9H2,1H3.
What are the key properties of 5-butylsulfinylpentanenitrile?
5-butylsulfinylpentanenitrile has a molecular weight of 187.31 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfinylpentanenitrile is sourced from PubChem (CID 64691945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).