[4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene

C16H13ClOS — CID 819522

IUPAC[4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene
SMILESO=S(C(Cl)=CC=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H13ClOS/c17-16(19(18)15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-13H
InChIKeyKYMUBMDRXNMCHX-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.59
Rot. Bonds4

About [4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene

[4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene (PubChem CID 819522) has the molecular formula C16H13ClOS and a molecular weight of 288.80 g/mol. Its IUPAC name is [4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene.

Molecular Properties

Compound Name[4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene
PubChem CID819522
Molecular FormulaC16H13ClOS
Molecular Weight288.80 g/mol
Exact Mass288.04
IUPAC Name[4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene
SMILESO=S(C(Cl)=CC=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H13ClOS/c17-16(19(18)15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-13H
InChIKeyKYMUBMDRXNMCHX-UHFFFAOYSA-N
XLogP4.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene 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

(2Z,4E)-2-(benzenesulfinyl)-5-phenylpenta-2,4-dienenitrile
CID 155814868
1-chloro-4-phenylbuta-1,3-dien-1-ol
CID 88848274
(2Z,4E)-2-(benzenesulfinyl)-5-(3-chlorophenyl)penta-2,4-dienenitrile
CID 155807223
4-(benzenesulfinyl)buta-1,3-dienylbenzene
CID 72756067
4-methylpenta-1,3-dienylbenzene
CID 3614395
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
N-(1-chloro-4-phenylbuta-1,3-dienyl)aniline
CID 174492569
5-phenyl-2-sulfanylpenta-2,4-dienoic acid
CID 965917
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
CID 101120530
[(1E)-4-bromo-4-fluorobuta-1,3-dienyl]benzene
CID 134853789

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene?
The IUPAC name of [4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene (CID 819522) is [4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene.
What is the SMILES notation for [4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene?
The canonical SMILES for [4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene is O=S(C(Cl)=CC=Cc1ccccc1)c1ccccc1.
What is the InChIKey of [4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene?
The InChIKey is KYMUBMDRXNMCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClOS/c17-16(19(18)15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-13H.
What are the key properties of [4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene?
[4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene has a molecular weight of 288.80 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene is sourced from PubChem (CID 819522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).