[(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene

C10H9ClS — CID 13124322

IUPAC[(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene
SMILESC=C(/C=C/Cl)Sc1ccccc1
InChIInChI=1S/C10H9ClS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-8H,1H2/b8-7+
InChIKeyWDCHLYWJIFLVMM-BQYQJAHWSA-N
MW196.70 g/mol
LogP4.04
Rot. Bonds3

About [(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene

[(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene (PubChem CID 13124322) has the molecular formula C10H9ClS and a molecular weight of 196.70 g/mol. Its IUPAC name is [(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene
PubChem CID13124322
Molecular FormulaC10H9ClS
Molecular Weight196.70 g/mol
Exact Mass196.01
IUPAC Name[(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene
SMILESC=C(/C=C/Cl)Sc1ccccc1
InChIInChI=1S/C10H9ClS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-8H,1H2/b8-7+
InChIKeyWDCHLYWJIFLVMM-BQYQJAHWSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.70
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene?
The IUPAC name of [(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene (CID 13124322) is [(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene.
What is the SMILES notation for [(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene?
The canonical SMILES for [(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene is C=C(/C=C/Cl)Sc1ccccc1.
What is the InChIKey of [(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene?
The InChIKey is WDCHLYWJIFLVMM-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H9ClS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-8H,1H2/b8-7+.
What are the key properties of [(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene?
[(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene has a molecular weight of 196.70 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-chlorobuta-1,3-dien-2-yl]sulfanylbenzene is sourced from PubChem (CID 13124322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).