[(3E)-octa-1,3-dien-2-yl]sulfinylbenzene

C14H18OS — CID 46928436

IUPAC[(3E)-octa-1,3-dien-2-yl]sulfinylbenzene
SMILESC=C(/C=C/CCCC)S(=O)c1ccccc1
InChIInChI=1S/C14H18OS/c1-3-4-5-7-10-13(2)16(15)14-11-8-6-9-12-14/h6-12H,2-5H2,1H3/b10-7+
InChIKeyOARSJSXOVORAGA-JXMROGBWSA-N
MW234.36 g/mol
LogP4.05
Rot. Bonds6

About [(3E)-octa-1,3-dien-2-yl]sulfinylbenzene

[(3E)-octa-1,3-dien-2-yl]sulfinylbenzene (PubChem CID 46928436) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is [(3E)-octa-1,3-dien-2-yl]sulfinylbenzene.

Molecular Properties

Compound Name[(3E)-octa-1,3-dien-2-yl]sulfinylbenzene
PubChem CID46928436
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name[(3E)-octa-1,3-dien-2-yl]sulfinylbenzene
SMILESC=C(/C=C/CCCC)S(=O)c1ccccc1
InChIInChI=1S/C14H18OS/c1-3-4-5-7-10-13(2)16(15)14-11-8-6-9-12-14/h6-12H,2-5H2,1H3/b10-7+
InChIKeyOARSJSXOVORAGA-JXMROGBWSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(3E)-octa-1,3-dien-2-yl]sulfinylbenzene 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 [(3E)-octa-1,3-dien-2-yl]sulfinylbenzene?
The IUPAC name of [(3E)-octa-1,3-dien-2-yl]sulfinylbenzene (CID 46928436) is [(3E)-octa-1,3-dien-2-yl]sulfinylbenzene.
What is the SMILES notation for [(3E)-octa-1,3-dien-2-yl]sulfinylbenzene?
The canonical SMILES for [(3E)-octa-1,3-dien-2-yl]sulfinylbenzene is C=C(/C=C/CCCC)S(=O)c1ccccc1.
What is the InChIKey of [(3E)-octa-1,3-dien-2-yl]sulfinylbenzene?
The InChIKey is OARSJSXOVORAGA-JXMROGBWSA-N. The full InChI is InChI=1S/C14H18OS/c1-3-4-5-7-10-13(2)16(15)14-11-8-6-9-12-14/h6-12H,2-5H2,1H3/b10-7+.
What are the key properties of [(3E)-octa-1,3-dien-2-yl]sulfinylbenzene?
[(3E)-octa-1,3-dien-2-yl]sulfinylbenzene has a molecular weight of 234.36 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-octa-1,3-dien-2-yl]sulfinylbenzene is sourced from PubChem (CID 46928436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).