1,3-dimethyl-5-methylsulfinylbenzene

C9H12OS — CID 21060151

IUPAC1,3-dimethyl-5-methylsulfinylbenzene
SMILESCc1cc(C)cc(S(C)=O)c1
InChIInChI=1S/C9H12OS/c1-7-4-8(2)6-9(5-7)11(3)10/h4-6H,1-3H3
InChIKeyKCQLMKKQSSJFPY-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.04
Rot. Bonds1

About 1,3-dimethyl-5-methylsulfinylbenzene

1,3-dimethyl-5-methylsulfinylbenzene (PubChem CID 21060151) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-methylsulfinylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-5-methylsulfinylbenzene
PubChem CID21060151
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name1,3-dimethyl-5-methylsulfinylbenzene
SMILESCc1cc(C)cc(S(C)=O)c1
InChIInChI=1S/C9H12OS/c1-7-4-8(2)6-9(5-7)11(3)10/h4-6H,1-3H3
InChIKeyKCQLMKKQSSJFPY-UHFFFAOYSA-N
XLogP2.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3-dimethyl-5-methylsulfinylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxophosphanium;1,3,5-trimethylbenzene
CID 162088075
2-methyl-1,3,5-tris(methylsulfinyl)benzene
CID 91011664
1,3,5-trimethyl-2-[(R)-methylsulfinyl]benzene
CID 14433886
CID 171375446
CID 171375446
titanium;bis(1,3,5-trimethylbenzene)
CID 12633333
ethane;1,3,5-trimethylbenzene
CID 91530079
chromium;formaldehyde;1,3,5-trimethylbenzene
CID 15823960
4-methylsulfinylaniline
CID 11435065
1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene
CID 70573389
dichloroplatinum;ethene;1-methyl-4-methylsulfinylbenzene
CID 134900367
3-methyl-5-(4-methylsulfinylphenyl)pyridine
CID 91212115
phosphorosomethane;1,3,5-trimethylbenzene
CID 174873264

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-methylsulfinylbenzene?
The IUPAC name of 1,3-dimethyl-5-methylsulfinylbenzene (CID 21060151) is 1,3-dimethyl-5-methylsulfinylbenzene.
What is the SMILES notation for 1,3-dimethyl-5-methylsulfinylbenzene?
The canonical SMILES for 1,3-dimethyl-5-methylsulfinylbenzene is Cc1cc(C)cc(S(C)=O)c1.
What is the InChIKey of 1,3-dimethyl-5-methylsulfinylbenzene?
The InChIKey is KCQLMKKQSSJFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-7-4-8(2)6-9(5-7)11(3)10/h4-6H,1-3H3.
What are the key properties of 1,3-dimethyl-5-methylsulfinylbenzene?
1,3-dimethyl-5-methylsulfinylbenzene has a molecular weight of 168.26 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-methylsulfinylbenzene is sourced from PubChem (CID 21060151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).