1-methylsulfanylbut-2-enylbenzene

C11H14S — CID 146497381

IUPAC1-methylsulfanylbut-2-enylbenzene
SMILESCC=CC(SC)c1ccccc1
InChIInChI=1S/C11H14S/c1-3-7-11(12-2)10-8-5-4-6-9-10/h3-9,11H,1-2H3
InChIKeyXYIYRHOVYLDRCR-UHFFFAOYSA-N
MW178.30 g/mol
LogP3.67
Rot. Bonds3

About 1-methylsulfanylbut-2-enylbenzene

1-methylsulfanylbut-2-enylbenzene (PubChem CID 146497381) has the molecular formula C11H14S and a molecular weight of 178.30 g/mol. Its IUPAC name is 1-methylsulfanylbut-2-enylbenzene.

Molecular Properties

Compound Name1-methylsulfanylbut-2-enylbenzene
PubChem CID146497381
Molecular FormulaC11H14S
Molecular Weight178.30 g/mol
Exact Mass178.08
IUPAC Name1-methylsulfanylbut-2-enylbenzene
SMILESCC=CC(SC)c1ccccc1
InChIInChI=1S/C11H14S/c1-3-7-11(12-2)10-8-5-4-6-9-10/h3-9,11H,1-2H3
InChIKeyXYIYRHOVYLDRCR-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 53.67
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

[(2E,5E)-hepta-2,5-dien-4-yl]benzene
CID 102268055
[(Z)-pent-3-en-2-yl]benzene
CID 12697650
CID 101008842
CID 101008842
1-phenylpent-3-ene-1,2-diol
CID 72819461
(Z,2S)-2-phenylpent-3-en-1-ol
CID 129386000
[(E,1S)-1-methoxybut-2-enyl]benzene
CID 129385395
trichloro(1-phenylbut-2-enyl)silane
CID 139646025
(E,2S,3R)-2,3-diphenylhex-4-enal
CID 101207780
(E)-2-phenylpent-3-en-1-amine
CID 131236812
methane;methylsulfanylbenzene;[methylsulfanyl(phenyl)methyl]benzene
CID 159307359
1-phenyl-N,N-bis(trimethylsilyl)but-2-en-1-amine
CID 67705905
dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate
CID 13217835

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylbut-2-enylbenzene?
The IUPAC name of 1-methylsulfanylbut-2-enylbenzene (CID 146497381) is 1-methylsulfanylbut-2-enylbenzene.
What is the SMILES notation for 1-methylsulfanylbut-2-enylbenzene?
The canonical SMILES for 1-methylsulfanylbut-2-enylbenzene is CC=CC(SC)c1ccccc1.
What is the InChIKey of 1-methylsulfanylbut-2-enylbenzene?
The InChIKey is XYIYRHOVYLDRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S/c1-3-7-11(12-2)10-8-5-4-6-9-10/h3-9,11H,1-2H3.
What are the key properties of 1-methylsulfanylbut-2-enylbenzene?
1-methylsulfanylbut-2-enylbenzene has a molecular weight of 178.30 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylbut-2-enylbenzene is sourced from PubChem (CID 146497381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).