1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene

C18H18S — CID 24775305

IUPAC1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene
SMILESC=C/C(=C\c1ccc(C)cc1)CSc1ccccc1
InChIInChI=1S/C18H18S/c1-3-16(13-17-11-9-15(2)10-12-17)14-19-18-7-5-4-6-8-18/h3-13H,1,14H2,2H3/b16-13+
InChIKeyUYGJMAZLTUJUQH-DTQAZKPQSA-N
MW266.41 g/mol
LogP5.36
Rot. Bonds5

About 1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene

1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene (PubChem CID 24775305) has the molecular formula C18H18S and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene
PubChem CID24775305
Molecular FormulaC18H18S
Molecular Weight266.41 g/mol
Exact Mass266.11
IUPAC Name1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene
SMILESC=C/C(=C\c1ccc(C)cc1)CSc1ccccc1
InChIInChI=1S/C18H18S/c1-3-16(13-17-11-9-15(2)10-12-17)14-19-18-7-5-4-6-8-18/h3-13H,1,14H2,2H3/b16-13+
InChIKeyUYGJMAZLTUJUQH-DTQAZKPQSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.41
LogP ≤ 55.36
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

[(1Z)-2-(iodomethyl)buta-1,3-dienyl]benzene
CID 121220126
1-[(E)-2-bromo-2-phenylethenyl]-4-methylbenzene
CID 102070400
1-ethenyl-4-methylbenzene;styrene
CID 159659441
N-(4-anilinophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 1244966
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
N-[(4-methylphenyl)methylideneamino]-3-phenylsulfanylpropanamide
CID 762054
3-(4-methylphenyl)sulfanylprop-1-en-2-amine
CID 143815010
1-[(Z)-2-ethylsulfanyl-2-phenylethenyl]-4-methylbenzene
CID 71562360
4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22190100
1-methyl-4-[(E)-[2-(phenylsulfanylmethyl)cyclopropylidene]methyl]benzene
CID 24775403
S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate
CID 102325403
N-carbamoyl-2-(4-methylphenyl)sulfanylacetamide
CID 8752877

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene?
The IUPAC name of 1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene (CID 24775305) is 1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene.
What is the SMILES notation for 1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene?
The canonical SMILES for 1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene is C=C/C(=C\c1ccc(C)cc1)CSc1ccccc1.
What is the InChIKey of 1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene?
The InChIKey is UYGJMAZLTUJUQH-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H18S/c1-3-16(13-17-11-9-15(2)10-12-17)14-19-18-7-5-4-6-8-18/h3-13H,1,14H2,2H3/b16-13+.
What are the key properties of 1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene?
1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene has a molecular weight of 266.41 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1E)-2-(phenylsulfanylmethyl)buta-1,3-dienyl]benzene is sourced from PubChem (CID 24775305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).