1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene

C19H22OS — CID 14815272

IUPAC1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene
SMILESCC/C=C(\[C@@H](C)c1ccccc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22OS/c1-4-8-19(16(3)17-9-6-5-7-10-17)21(20)18-13-11-15(2)12-14-18/h5-14,16H,4H2,1-3H3/b19-8+/t16-,21?/m0/s1
InChIKeyASAZVIHHQREMOH-ZMXFDHQFSA-N
MW298.45 g/mol
LogP5.20
Rot. Bonds5

About 1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene

1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene (PubChem CID 14815272) has the molecular formula C19H22OS and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene
PubChem CID14815272
Molecular FormulaC19H22OS
Molecular Weight298.45 g/mol
Exact Mass298.14
IUPAC Name1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene
SMILESCC/C=C(\[C@@H](C)c1ccccc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22OS/c1-4-8-19(16(3)17-9-6-5-7-10-17)21(20)18-13-11-15(2)12-14-18/h5-14,16H,4H2,1-3H3/b19-8+/t16-,21?/m0/s1
InChIKeyASAZVIHHQREMOH-ZMXFDHQFSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-4-[(R)-[(Z,2S)-2-phenylhex-3-en-3-yl]sulfinyl]benzene
CID 10780444
(Z,2S,5R)-3-(4-methylphenyl)sulfinyl-2-phenylnon-3-en-5-ol
CID 102376307
(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
CID 101210456
(3R)-3-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]-2-phenylethenyl]heptanal
CID 11256752
(E,1S)-2-(4-methylphenyl)sulfinyl-1-naphthalen-2-yl-3-phenylprop-2-en-1-ol
CID 100944101
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
[(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate
CID 11294078
[(E,1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-[(S)-(4-methylphenyl)sulfinyl]-1-phenylhex-3-en-2-yl] methanesulfonate
CID 10840087
(2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol
CID 177426448
(3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol
CID 177438226
(Z,5S,8R)-8-methyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376298

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene?
The IUPAC name of 1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene (CID 14815272) is 1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene.
What is the SMILES notation for 1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene?
The canonical SMILES for 1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene is CC/C=C(\[C@@H](C)c1ccccc1)S(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene?
The InChIKey is ASAZVIHHQREMOH-ZMXFDHQFSA-N. The full InChI is InChI=1S/C19H22OS/c1-4-8-19(16(3)17-9-6-5-7-10-17)21(20)18-13-11-15(2)12-14-18/h5-14,16H,4H2,1-3H3/b19-8+/t16-,21?/m0/s1.
What are the key properties of 1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene?
1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene has a molecular weight of 298.45 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene is sourced from PubChem (CID 14815272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).