1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene

C17H18S — CID 135039325

IUPAC1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene
SMILESCc1ccc(SC(C)/C=C/c2ccccc2)cc1
InChIInChI=1S/C17H18S/c1-14-8-12-17(13-9-14)18-15(2)10-11-16-6-4-3-5-7-16/h3-13,15H,1-2H3/b11-10+
InChIKeySCOSXJITCZQOBO-ZHACJKMWSA-N
MW254.40 g/mol
LogP5.19
Rot. Bonds4

About 1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene

1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene (PubChem CID 135039325) has the molecular formula C17H18S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene
PubChem CID135039325
Molecular FormulaC17H18S
Molecular Weight254.40 g/mol
Exact Mass254.11
IUPAC Name1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene
SMILESCc1ccc(SC(C)/C=C/c2ccccc2)cc1
InChIInChI=1S/C17H18S/c1-14-8-12-17(13-9-14)18-15(2)10-11-16-6-4-3-5-7-16/h3-13,15H,1-2H3/b11-10+
InChIKeySCOSXJITCZQOBO-ZHACJKMWSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.40
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-4-[(E,2R)-4-phenylbut-3-en-2-yl]benzene
CID 102584248
1-methyl-4-[(E)-2-phenylethenyl]sulfanylbenzene
CID 6082395
1-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]sulfanyl-4-methylbenzene
CID 135012077
(2S)-2-(4-methylphenyl)sulfanylpropanal
CID 10352285
2-(4-methylphenyl)sulfanylpropanal
CID 10081010
pent-3-en-2-ylsulfanylbenzene
CID 71350028
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
4-methoxybut-3-en-2-ylsulfanylbenzene
CID 131869014
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-triphenylphosphanium
CID 58231993
(E,2R)-4-(4-methylphenyl)but-3-en-2-amine
CID 96955830

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene?
The IUPAC name of 1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene (CID 135039325) is 1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene.
What is the SMILES notation for 1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene?
The canonical SMILES for 1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene is Cc1ccc(SC(C)/C=C/c2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene?
The InChIKey is SCOSXJITCZQOBO-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H18S/c1-14-8-12-17(13-9-14)18-15(2)10-11-16-6-4-3-5-7-16/h3-13,15H,1-2H3/b11-10+.
What are the key properties of 1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene?
1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene has a molecular weight of 254.40 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 135039325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).