1,2-dimethyl-4-(methylsulfonylmethyl)benzene

C10H14O2S — CID 89331302

IUPAC1,2-dimethyl-4-(methylsulfonylmethyl)benzene
SMILESCc1ccc(CS(C)(=O)=O)cc1C
InChIInChI=1S/C10H14O2S/c1-8-4-5-10(6-9(8)2)7-13(3,11)12/h4-6H,7H2,1-3H3
InChIKeyFVHRQSZJTVDSCK-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.85
Rot. Bonds2

About 1,2-dimethyl-4-(methylsulfonylmethyl)benzene

1,2-dimethyl-4-(methylsulfonylmethyl)benzene (PubChem CID 89331302) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 1,2-dimethyl-4-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1,2-dimethyl-4-(methylsulfonylmethyl)benzene
PubChem CID89331302
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name1,2-dimethyl-4-(methylsulfonylmethyl)benzene
SMILESCc1ccc(CS(C)(=O)=O)cc1C
InChIInChI=1S/C10H14O2S/c1-8-4-5-10(6-9(8)2)7-13(3,11)12/h4-6H,7H2,1-3H3
InChIKeyFVHRQSZJTVDSCK-UHFFFAOYSA-N
XLogP1.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(methylsulfonylmethyl)phenol
CID 117220099
3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81197359
5-(ethylsulfonylmethyl)-2-methylaniline
CID 117221652
2-amino-4-(methylsulfonylmethyl)phenol
CID 117221684
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444
(3-amino-4-methylphenyl)methanesulfonyl chloride
CID 117117261
5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole
CID 166228737
[2-methoxy-4-(methylsulfonylmethyl)phenyl]methanamine
CID 106794463
1-methyl-2-[4-(methylsulfonylmethyl)phenyl]benzene
CID 166231145
1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine
CID 160506958
5-(methylsulfonylmethyl)-1,3-dihydrobenzimidazol-2-one
CID 22745310
3-[(3,4-dimethylphenyl)methylsulfonyl-methylamino]propanoic acid
CID 122069208

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(methylsulfonylmethyl)benzene?
The IUPAC name of 1,2-dimethyl-4-(methylsulfonylmethyl)benzene (CID 89331302) is 1,2-dimethyl-4-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 1,2-dimethyl-4-(methylsulfonylmethyl)benzene?
The canonical SMILES for 1,2-dimethyl-4-(methylsulfonylmethyl)benzene is Cc1ccc(CS(C)(=O)=O)cc1C.
What is the InChIKey of 1,2-dimethyl-4-(methylsulfonylmethyl)benzene?
The InChIKey is FVHRQSZJTVDSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-8-4-5-10(6-9(8)2)7-13(3,11)12/h4-6H,7H2,1-3H3.
What are the key properties of 1,2-dimethyl-4-(methylsulfonylmethyl)benzene?
1,2-dimethyl-4-(methylsulfonylmethyl)benzene has a molecular weight of 198.29 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 89331302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).