1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene

C16H18OS — CID 12548237

IUPAC1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene
SMILESCc1ccc(CS(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18OS/c1-13-3-7-15(8-4-13)11-18(17)12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyLSARSVVLJAOBKF-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.75
Rot. Bonds4

About 1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene

1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene (PubChem CID 12548237) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene
PubChem CID12548237
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene
SMILESCc1ccc(CS(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18OS/c1-13-3-7-15(8-4-13)11-18(17)12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyLSARSVVLJAOBKF-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene?
The IUPAC name of 1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene (CID 12548237) is 1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene.
What is the SMILES notation for 1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene?
The canonical SMILES for 1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene is Cc1ccc(CS(=O)Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene?
The InChIKey is LSARSVVLJAOBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-13-3-7-15(8-4-13)11-18(17)12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene?
1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene has a molecular weight of 258.39 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methylphenyl)methylsulfinylmethyl]benzene is sourced from PubChem (CID 12548237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).