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

C16H18OS — CID 4192092

IUPAC1-methyl-4-[(4-methylphenyl)-methylsulfinylmethyl]benzene
SMILESCc1ccc(C(c2ccc(C)cc2)S(C)=O)cc1
InChIInChI=1S/C16H18OS/c1-12-4-8-14(9-5-12)16(18(3)17)15-10-6-13(2)7-11-15/h4-11,16H,1-3H3
InChIKeyNOAKLOMMJXOPCN-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.77
Rot. Bonds3

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

1-methyl-4-[(4-methylphenyl)-methylsulfinylmethyl]benzene (PubChem CID 4192092) 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 CID4192092
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name1-methyl-4-[(4-methylphenyl)-methylsulfinylmethyl]benzene
SMILESCc1ccc(C(c2ccc(C)cc2)S(C)=O)cc1
InChIInChI=1S/C16H18OS/c1-12-4-8-14(9-5-12)16(18(3)17)15-10-6-13(2)7-11-15/h4-11,16H,1-3H3
InChIKeyNOAKLOMMJXOPCN-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.77
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 4192092) 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(C(c2ccc(C)cc2)S(C)=O)cc1.
What is the InChIKey of 1-methyl-4-[(4-methylphenyl)-methylsulfinylmethyl]benzene?
The InChIKey is NOAKLOMMJXOPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-12-4-8-14(9-5-12)16(18(3)17)15-10-6-13(2)7-11-15/h4-11,16H,1-3H3.
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 3.77, 3 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 4192092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).