[(E)-3-but-3-enylsulfanylprop-1-enyl]benzene

C13H16S — CID 89232811

IUPAC[(E)-3-but-3-enylsulfanylprop-1-enyl]benzene
SMILESC=CCCSC/C=C/c1ccccc1
InChIInChI=1S/C13H16S/c1-2-3-11-14-12-7-10-13-8-5-4-6-9-13/h2,4-10H,1,3,11-12H2/b10-7+
InChIKeySVMXQDVZFQZHGV-JXMROGBWSA-N
MW204.34 g/mol
LogP4.01
Rot. Bonds6

About [(E)-3-but-3-enylsulfanylprop-1-enyl]benzene

[(E)-3-but-3-enylsulfanylprop-1-enyl]benzene (PubChem CID 89232811) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is [(E)-3-but-3-enylsulfanylprop-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-3-but-3-enylsulfanylprop-1-enyl]benzene
PubChem CID89232811
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name[(E)-3-but-3-enylsulfanylprop-1-enyl]benzene
SMILESC=CCCSC/C=C/c1ccccc1
InChIInChI=1S/C13H16S/c1-2-3-11-14-12-7-10-13-8-5-4-6-9-13/h2,4-10H,1,3,11-12H2/b10-7+
InChIKeySVMXQDVZFQZHGV-JXMROGBWSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-prop-2-enylsulfanylprop-1-enyl]benzene
CID 15189428
[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 5370626
3-benzylsulfanylprop-1-enylbenzene
CID 71388292
2-[(E)-3-phenylprop-2-enyl]sulfanylacetic acid
CID 23172742
but-1-enylbenzene;but-3-enylbenzene
CID 161099431
3-(disulfanyl)prop-1-enylbenzene
CID 173164677
1-phenyl-2-[(E)-3-phenylprop-2-enyl]sulfanylethanol
CID 75534520
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
[(Z)-2-prop-2-enylsulfanylethenyl]benzene
CID 11041259
4-(3-phenylprop-2-enylsulfanylmethyl)phenol
CID 67683497
but-3-enylsulfanylmethylselanylbenzene
CID 15890301
benzene;but-1-enylbenzene
CID 157481332

Frequently Asked Questions

What is the IUPAC name of [(E)-3-but-3-enylsulfanylprop-1-enyl]benzene?
The IUPAC name of [(E)-3-but-3-enylsulfanylprop-1-enyl]benzene (CID 89232811) is [(E)-3-but-3-enylsulfanylprop-1-enyl]benzene.
What is the SMILES notation for [(E)-3-but-3-enylsulfanylprop-1-enyl]benzene?
The canonical SMILES for [(E)-3-but-3-enylsulfanylprop-1-enyl]benzene is C=CCCSC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-but-3-enylsulfanylprop-1-enyl]benzene?
The InChIKey is SVMXQDVZFQZHGV-JXMROGBWSA-N. The full InChI is InChI=1S/C13H16S/c1-2-3-11-14-12-7-10-13-8-5-4-6-9-13/h2,4-10H,1,3,11-12H2/b10-7+.
What are the key properties of [(E)-3-but-3-enylsulfanylprop-1-enyl]benzene?
[(E)-3-but-3-enylsulfanylprop-1-enyl]benzene has a molecular weight of 204.34 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-but-3-enylsulfanylprop-1-enyl]benzene is sourced from PubChem (CID 89232811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).