1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene

C15H12O2S2 — CID 88728062

IUPAC1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene
SMILESCc1cccc(SC(=C=S(=O)=O)c2ccccc2)c1
InChIInChI=1S/C15H12O2S2/c1-12-6-5-9-14(10-12)18-15(11-19(16)17)13-7-3-2-4-8-13/h2-10H,1H3
InChIKeyXJPUHFVSYVQPIG-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.41
Rot. Bonds3

About 1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene

1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene (PubChem CID 88728062) has the molecular formula C15H12O2S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene
PubChem CID88728062
Molecular FormulaC15H12O2S2
Molecular Weight288.39 g/mol
Exact Mass288.03
IUPAC Name1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene
SMILESCc1cccc(SC(=C=S(=O)=O)c2ccccc2)c1
InChIInChI=1S/C15H12O2S2/c1-12-6-5-9-14(10-12)18-15(11-19(16)17)13-7-3-2-4-8-13/h2-10H,1H3
InChIKeyXJPUHFVSYVQPIG-UHFFFAOYSA-N
XLogP3.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile
CID 86186049
(E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid
CID 12638022
(3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate
CID 5436294
1-(3-methylphenyl)-3-phenylprop-2-yn-1-one
CID 12660273
3-methylbenzoic acid
CID 7418
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
2-(3-methylphenyl)sulfanyl-2-phenylacetonitrile
CID 3760922
2-(3-methylphenyl)sulfinyl-1-phenylethanone
CID 64639967
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
methyl-(3-methylphenyl)sulfanylcarbamic acid
CID 19991655
(3-methylphenyl)-methylsulfinylmethanone
CID 87156160
S-(3-methylphenyl) N-cyclopropylcarbamothioate
CID 54518553

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene?
The IUPAC name of 1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene (CID 88728062) is 1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene.
What is the SMILES notation for 1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene?
The canonical SMILES for 1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene is Cc1cccc(SC(=C=S(=O)=O)c2ccccc2)c1.
What is the InChIKey of 1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene?
The InChIKey is XJPUHFVSYVQPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S2/c1-12-6-5-9-14(10-12)18-15(11-19(16)17)13-7-3-2-4-8-13/h2-10H,1H3.
What are the key properties of 1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene?
1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene has a molecular weight of 288.39 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene is sourced from PubChem (CID 88728062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).