[(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene

C10H9BrS — CID 11791331

IUPAC[(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene
SMILESBr/C=C/C=C/Sc1ccccc1
InChIInChI=1S/C10H9BrS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-9H/b8-4+,9-5+
InChIKeyNIMZKNZUFLYDKC-KBXRYBNXSA-N
MW241.15 g/mol
LogP4.20
Rot. Bonds3

About [(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene

[(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene (PubChem CID 11791331) has the molecular formula C10H9BrS and a molecular weight of 241.15 g/mol. Its IUPAC name is [(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene.

Molecular Properties

Compound Name[(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene
PubChem CID11791331
Molecular FormulaC10H9BrS
Molecular Weight241.15 g/mol
Exact Mass239.96
IUPAC Name[(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene
SMILESBr/C=C/C=C/Sc1ccccc1
InChIInChI=1S/C10H9BrS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-9H/b8-4+,9-5+
InChIKeyNIMZKNZUFLYDKC-KBXRYBNXSA-N
XLogP4.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.15
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene
CID 163422709
[(1Z)-buta-1,3-dienyl]sulfanylbenzene
CID 5367968
(2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid
CID 15721222
(Z)-3-phenylsulfanylprop-2-en-1-ol
CID 12685459
3,3,3-trifluoroprop-1-enylsulfanylbenzene
CID 73014289
[(E)-but-1-enyl]sulfanylbenzene
CID 5463005
[(1E,3Z)-4-bromobuta-1,3-dienyl]benzene
CID 11708291
[(E)-2-phenylselanylethenyl]sulfanylbenzene
CID 13334237
azane;(E)-3-phenylsulfanylprop-2-enoic acid
CID 131666969
phenyl N-methylmethanimidothioate
CID 143977879
(E,E)-N-phenylmethoxy-3-phenylsulfanylprop-2-en-1-imine
CID 177391470
(E)-4-phenylsulfanylbut-3-en-1-ol
CID 10821256

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene?
The IUPAC name of [(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene (CID 11791331) is [(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene.
What is the SMILES notation for [(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene?
The canonical SMILES for [(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene is Br/C=C/C=C/Sc1ccccc1.
What is the InChIKey of [(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene?
The InChIKey is NIMZKNZUFLYDKC-KBXRYBNXSA-N. The full InChI is InChI=1S/C10H9BrS/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-9H/b8-4+,9-5+.
What are the key properties of [(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene?
[(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene has a molecular weight of 241.15 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene is sourced from PubChem (CID 11791331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).