1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene

C17H16S — CID 10354874

IUPAC1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene
SMILESC=C(Sc1ccccc1)C(=C)c1ccc(C)cc1
InChIInChI=1S/C17H16S/c1-13-9-11-16(12-10-13)14(2)15(3)18-17-7-5-4-6-8-17/h4-12H,2-3H2,1H3
InChIKeyMHDAIYFUZATQPW-UHFFFAOYSA-N
MW252.38 g/mol
LogP5.31
Rot. Bonds4

About 1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene

1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene (PubChem CID 10354874) has the molecular formula C17H16S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene.

Molecular Properties

Compound Name1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene
PubChem CID10354874
Molecular FormulaC17H16S
Molecular Weight252.38 g/mol
Exact Mass252.10
IUPAC Name1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene
SMILESC=C(Sc1ccccc1)C(=C)c1ccc(C)cc1
InChIInChI=1S/C17H16S/c1-13-9-11-16(12-10-13)14(2)15(3)18-17-7-5-4-6-8-17/h4-12H,2-3H2,1H3
InChIKeyMHDAIYFUZATQPW-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.38
LogP ≤ 55.31
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

Thioxanthene
CID 67495
Benzyl phenyl sulfide
CID 13255
4,4'-Bis-methylsulfanyl-biphenyl
CID 618859
2,5-Diphenylthiophene
CID 74050
Bbifsshxmkxrcb-uhfffaoysa-
CID 3562913
Phenethyl phenyl sulfide
CID 139634
Phenyl 3-phenylpropyl sulphide
CID 141544
Alpha,alpha-bis(phenylthio)toluene
CID 608010
Benzene, 1-methyl-4-(phenylthio)-
CID 138011
Benzene, 1-methyl-2-(phenylthio)-
CID 139652
Phenyl styryl sulfide
CID 611297
1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene?
The IUPAC name of 1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene (CID 10354874) is 1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene.
What is the SMILES notation for 1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene?
The canonical SMILES for 1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene is C=C(Sc1ccccc1)C(=C)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene?
The InChIKey is MHDAIYFUZATQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16S/c1-13-9-11-16(12-10-13)14(2)15(3)18-17-7-5-4-6-8-17/h4-12H,2-3H2,1H3.
What are the key properties of 1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene?
1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene has a molecular weight of 252.38 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-phenylsulfanylbuta-1,3-dien-2-yl)benzene is sourced from PubChem (CID 10354874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).