[(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene

C12H12S — CID 163422709

IUPAC[(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene
SMILESC=C/C=C\C=C\Sc1ccccc1
InChIInChI=1S/C12H12S/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h2-11H,1H2/b4-3-,11-8+
InChIKeyAJURZKZFJQRWMQ-PRTWDDKSSA-N
MW188.29 g/mol
LogP4.03
Rot. Bonds4

About [(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene

[(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene (PubChem CID 163422709) has the molecular formula C12H12S and a molecular weight of 188.29 g/mol. Its IUPAC name is [(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene.

Molecular Properties

Compound Name[(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene
PubChem CID163422709
Molecular FormulaC12H12S
Molecular Weight188.29 g/mol
Exact Mass188.07
IUPAC Name[(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene
SMILESC=C/C=C\C=C\Sc1ccccc1
InChIInChI=1S/C12H12S/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h2-11H,1H2/b4-3-,11-8+
InChIKeyAJURZKZFJQRWMQ-PRTWDDKSSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 54.03
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

[(1Z)-buta-1,3-dienyl]sulfanylbenzene
CID 5367968
[(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene
CID 11791331
(2E,4E)-5-phenylsulfanylpenta-2,4-dienoic acid
CID 15721222
CID 135081547
CID 135081547
3,3,3-trifluoroprop-1-enylsulfanylbenzene
CID 73014289
[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
1-[(1Z)-buta-1,3-dienyl]sulfanyl-4-nitrobenzene
CID 134934169
[(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene
CID 11808288
(Z)-3-phenylsulfanylprop-2-en-1-ol
CID 12685459
[(E)-but-1-enyl]sulfanylbenzene
CID 5463005
bromozinc(1+);penta-2,4-dienylsulfanylbenzene
CID 71341795
[(E)-2-phenylselanylethenyl]sulfanylbenzene
CID 13334237

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene?
The IUPAC name of [(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene (CID 163422709) is [(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene.
What is the SMILES notation for [(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene?
The canonical SMILES for [(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene is C=C/C=C\C=C\Sc1ccccc1.
What is the InChIKey of [(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene?
The InChIKey is AJURZKZFJQRWMQ-PRTWDDKSSA-N. The full InChI is InChI=1S/C12H12S/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h2-11H,1H2/b4-3-,11-8+.
What are the key properties of [(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene?
[(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene has a molecular weight of 188.29 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-hexa-1,3,5-trienyl]sulfanylbenzene is sourced from PubChem (CID 163422709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).