[(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene

C21H18O2S2 — CID 162397297

IUPAC[(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene
SMILESO=S(=O)(/C(=C/SCc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O2S2/c22-25(23,20-14-8-3-9-15-20)21(19-12-6-2-7-13-19)17-24-16-18-10-4-1-5-11-18/h1-15,17H,16H2/b21-17+
InChIKeyLQRMCMBAVQYYEW-HEHNFIMWSA-N
MW366.51 g/mol
LogP5.39
Rot. Bonds6

About [(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene

[(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene (PubChem CID 162397297) has the molecular formula C21H18O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is [(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene.

Molecular Properties

Compound Name[(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene
PubChem CID162397297
Molecular FormulaC21H18O2S2
Molecular Weight366.51 g/mol
Exact Mass366.07
IUPAC Name[(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene
SMILESO=S(=O)(/C(=C/SCc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O2S2/c22-25(23,20-14-8-3-9-15-20)21(19-12-6-2-7-13-19)17-24-16-18-10-4-1-5-11-18/h1-15,17H,16H2/b21-17+
InChIKeyLQRMCMBAVQYYEW-HEHNFIMWSA-N
XLogP5.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene?
The IUPAC name of [(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene (CID 162397297) is [(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene.
What is the SMILES notation for [(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene?
The canonical SMILES for [(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene is O=S(=O)(/C(=C/SCc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene?
The InChIKey is LQRMCMBAVQYYEW-HEHNFIMWSA-N. The full InChI is InChI=1S/C21H18O2S2/c22-25(23,20-14-8-3-9-15-20)21(19-12-6-2-7-13-19)17-24-16-18-10-4-1-5-11-18/h1-15,17H,16H2/b21-17+.
What are the key properties of [(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene?
[(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene has a molecular weight of 366.51 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(benzenesulfonyl)-2-phenylethenyl]sulfanylmethylbenzene is sourced from PubChem (CID 162397297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).