1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene

C16H18O2S2 — CID 139841360

IUPAC1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene
SMILESCS(=O)Cc1ccc(CS(=O)Cc2ccccc2)cc1
InChIInChI=1S/C16H18O2S2/c1-19(17)11-15-7-9-16(10-8-15)13-20(18)12-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeySFHNRMZISSDYOA-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.01
Rot. Bonds6

About 1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene

1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene (PubChem CID 139841360) has the molecular formula C16H18O2S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene.

Molecular Properties

Compound Name1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene
PubChem CID139841360
Molecular FormulaC16H18O2S2
Molecular Weight306.45 g/mol
Exact Mass306.07
IUPAC Name1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene
SMILESCS(=O)Cc1ccc(CS(=O)Cc2ccccc2)cc1
InChIInChI=1S/C16H18O2S2/c1-19(17)11-15-7-9-16(10-8-15)13-20(18)12-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKeySFHNRMZISSDYOA-UHFFFAOYSA-N
XLogP3.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene?
The IUPAC name of 1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene (CID 139841360) is 1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene.
What is the SMILES notation for 1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene?
The canonical SMILES for 1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene is CS(=O)Cc1ccc(CS(=O)Cc2ccccc2)cc1.
What is the InChIKey of 1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene?
The InChIKey is SFHNRMZISSDYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S2/c1-19(17)11-15-7-9-16(10-8-15)13-20(18)12-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3.
What are the key properties of 1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene?
1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene has a molecular weight of 306.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene is sourced from PubChem (CID 139841360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).