1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene

C16H18O2S2 — CID 5086418

IUPAC1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene
SMILESCSC(C)(C)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H18O2S2/c1-16(2,19-3)13-9-11-15(12-10-13)20(17,18)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyIRWKZQQIJIGWFM-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.12
Rot. Bonds4

About 1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene

1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene (PubChem CID 5086418) has the molecular formula C16H18O2S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene
PubChem CID5086418
Molecular FormulaC16H18O2S2
Molecular Weight306.45 g/mol
Exact Mass306.07
IUPAC Name1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene
SMILESCSC(C)(C)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H18O2S2/c1-16(2,19-3)13-9-11-15(12-10-13)20(17,18)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyIRWKZQQIJIGWFM-UHFFFAOYSA-N
XLogP4.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene?
The IUPAC name of 1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene (CID 5086418) is 1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene?
The canonical SMILES for 1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene is CSC(C)(C)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene?
The InChIKey is IRWKZQQIJIGWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S2/c1-16(2,19-3)13-9-11-15(12-10-13)20(17,18)14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene?
1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene has a molecular weight of 306.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(2-methylsulfanylpropan-2-yl)benzene is sourced from PubChem (CID 5086418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).