8-butylsulfanylocta-1,6-diene

C12H22S — CID 71341057

IUPAC8-butylsulfanylocta-1,6-diene
SMILESC=CCCCC=CCSCCCC
InChIInChI=1S/C12H22S/c1-3-5-7-8-9-10-12-13-11-6-4-2/h3,9-10H,1,4-8,11-12H2,2H3
InChIKeyBVCXGRNQIVULHZ-UHFFFAOYSA-N
MW198.38 g/mol
LogP4.43
Rot. Bonds9

About 8-butylsulfanylocta-1,6-diene

8-butylsulfanylocta-1,6-diene (PubChem CID 71341057) has the molecular formula C12H22S and a molecular weight of 198.38 g/mol. Its IUPAC name is 8-butylsulfanylocta-1,6-diene.

Molecular Properties

Compound Name8-butylsulfanylocta-1,6-diene
PubChem CID71341057
Molecular FormulaC12H22S
Molecular Weight198.38 g/mol
Exact Mass198.14
IUPAC Name8-butylsulfanylocta-1,6-diene
SMILESC=CCCCC=CCSCCCC
InChIInChI=1S/C12H22S/c1-3-5-7-8-9-10-12-13-11-6-4-2/h3,9-10H,1,4-8,11-12H2,2H3
InChIKeyBVCXGRNQIVULHZ-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-butylsulfanylocta-1,6-diene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-butylsulfanylocta-1,6-diene?
The IUPAC name of 8-butylsulfanylocta-1,6-diene (CID 71341057) is 8-butylsulfanylocta-1,6-diene.
What is the SMILES notation for 8-butylsulfanylocta-1,6-diene?
The canonical SMILES for 8-butylsulfanylocta-1,6-diene is C=CCCCC=CCSCCCC.
What is the InChIKey of 8-butylsulfanylocta-1,6-diene?
The InChIKey is BVCXGRNQIVULHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-3-5-7-8-9-10-12-13-11-6-4-2/h3,9-10H,1,4-8,11-12H2,2H3.
What are the key properties of 8-butylsulfanylocta-1,6-diene?
8-butylsulfanylocta-1,6-diene has a molecular weight of 198.38 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butylsulfanylocta-1,6-diene is sourced from PubChem (CID 71341057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).