penta-1,3-dien-3-ylsulfanylbenzene

C11H12S — CID 74034307

IUPACpenta-1,3-dien-3-ylsulfanylbenzene
SMILESC=CC(=CC)Sc1ccccc1
InChIInChI=1S/C11H12S/c1-3-10(4-2)12-11-8-6-5-7-9-11/h3-9H,1H2,2H3
InChIKeyLFLAAVZYNVLALG-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.87
Rot. Bonds3

About penta-1,3-dien-3-ylsulfanylbenzene

penta-1,3-dien-3-ylsulfanylbenzene (PubChem CID 74034307) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is penta-1,3-dien-3-ylsulfanylbenzene.

Molecular Properties

Compound Namepenta-1,3-dien-3-ylsulfanylbenzene
PubChem CID74034307
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Namepenta-1,3-dien-3-ylsulfanylbenzene
SMILESC=CC(=CC)Sc1ccccc1
InChIInChI=1S/C11H12S/c1-3-10(4-2)12-11-8-6-5-7-9-11/h3-9H,1H2,2H3
InChIKeyLFLAAVZYNVLALG-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.87
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

benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol
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CID 144677177
ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine
CID 142464994
(Z)-2-phenylsulfanylbut-2-enal
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dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium
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S-phenyl prop-2-enethioate
CID 10940854
[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene
CID 167148122
[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene
CID 142317900
[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene
CID 138750453
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylphenol
CID 143899336
S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate
CID 10727561

Frequently Asked Questions

What is the IUPAC name of penta-1,3-dien-3-ylsulfanylbenzene?
The IUPAC name of penta-1,3-dien-3-ylsulfanylbenzene (CID 74034307) is penta-1,3-dien-3-ylsulfanylbenzene.
What is the SMILES notation for penta-1,3-dien-3-ylsulfanylbenzene?
The canonical SMILES for penta-1,3-dien-3-ylsulfanylbenzene is C=CC(=CC)Sc1ccccc1.
What is the InChIKey of penta-1,3-dien-3-ylsulfanylbenzene?
The InChIKey is LFLAAVZYNVLALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-3-10(4-2)12-11-8-6-5-7-9-11/h3-9H,1H2,2H3.
What are the key properties of penta-1,3-dien-3-ylsulfanylbenzene?
penta-1,3-dien-3-ylsulfanylbenzene has a molecular weight of 176.28 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,3-dien-3-ylsulfanylbenzene is sourced from PubChem (CID 74034307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).