[(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene

C13H16S — CID 10632029

IUPAC[(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene
SMILESC=CCC(/C=C/C)Sc1ccccc1
InChIInChI=1S/C13H16S/c1-3-8-12(9-4-2)14-13-10-6-5-7-11-13/h3-7,9-12H,1,8H2,2H3/b9-4+
InChIKeyBSELEPOQTQTNMP-RUDMXATFSA-N
MW204.34 g/mol
LogP4.30
Rot. Bonds5

About [(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene

[(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene (PubChem CID 10632029) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is [(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene
PubChem CID10632029
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name[(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene
SMILESC=CCC(/C=C/C)Sc1ccccc1
InChIInChI=1S/C13H16S/c1-3-8-12(9-4-2)14-13-10-6-5-7-11-13/h3-7,9-12H,1,8H2,2H3/b9-4+
InChIKeyBSELEPOQTQTNMP-RUDMXATFSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pent-3-en-2-ylsulfanylbenzene
CID 71350028
(2R,3S)-2-phenylsulfanylhex-5-en-3-ol
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(E)-2-phenylsulfanylhex-4-enal
CID 12764507
4-phenylsulfanylhept-6-en-2-one
CID 13093427
(1R,2S)-1-phenyl-1-phenylsulfanylpent-4-en-2-ol
CID 14787942
1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene
CID 14959289
(1R,2R)-1-phenyl-1-phenylsulfanylpent-4-en-2-ol
CID 14787941
(E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol
CID 11470099
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
(2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane
CID 135037338
[(E)-2,4-bis(phenylsulfanyl)but-3-enyl]-trimethylsilane
CID 11405220
[(E)-3-(benzenesulfonyl)-1-methoxyhex-4-enyl]sulfanylbenzene
CID 134905648

Frequently Asked Questions

What is the IUPAC name of [(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene?
The IUPAC name of [(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene (CID 10632029) is [(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene.
What is the SMILES notation for [(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene?
The canonical SMILES for [(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene is C=CCC(/C=C/C)Sc1ccccc1.
What is the InChIKey of [(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene?
The InChIKey is BSELEPOQTQTNMP-RUDMXATFSA-N. The full InChI is InChI=1S/C13H16S/c1-3-8-12(9-4-2)14-13-10-6-5-7-11-13/h3-7,9-12H,1,8H2,2H3/b9-4+.
What are the key properties of [(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene?
[(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene has a molecular weight of 204.34 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene is sourced from PubChem (CID 10632029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).