methyl 2-(3,4-dimethylphenyl)propane-1-sulfinate

C12H18O2S — CID 54479282

IUPACmethyl 2-(3,4-dimethylphenyl)propane-1-sulfinate
SMILESCOS(=O)CC(C)c1ccc(C)c(C)c1
InChIInChI=1S/C12H18O2S/c1-9-5-6-12(7-10(9)2)11(3)8-15(13)14-4/h5-7,11H,8H2,1-4H3
InChIKeyXLZGBGASODHHTA-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.72
Rot. Bonds4

About methyl 2-(3,4-dimethylphenyl)propane-1-sulfinate

methyl 2-(3,4-dimethylphenyl)propane-1-sulfinate (PubChem CID 54479282) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is methyl 2-(3,4-dimethylphenyl)propane-1-sulfinate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethylphenyl)propane-1-sulfinate
PubChem CID54479282
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Namemethyl 2-(3,4-dimethylphenyl)propane-1-sulfinate
SMILESCOS(=O)CC(C)c1ccc(C)c(C)c1
InChIInChI=1S/C12H18O2S/c1-9-5-6-12(7-10(9)2)11(3)8-15(13)14-4/h5-7,11H,8H2,1-4H3
InChIKeyXLZGBGASODHHTA-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethylphenyl)propane-1-sulfinate?
The IUPAC name of methyl 2-(3,4-dimethylphenyl)propane-1-sulfinate (CID 54479282) is methyl 2-(3,4-dimethylphenyl)propane-1-sulfinate.
What is the SMILES notation for methyl 2-(3,4-dimethylphenyl)propane-1-sulfinate?
The canonical SMILES for methyl 2-(3,4-dimethylphenyl)propane-1-sulfinate is COS(=O)CC(C)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-(3,4-dimethylphenyl)propane-1-sulfinate?
The InChIKey is XLZGBGASODHHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-9-5-6-12(7-10(9)2)11(3)8-15(13)14-4/h5-7,11H,8H2,1-4H3.
What are the key properties of methyl 2-(3,4-dimethylphenyl)propane-1-sulfinate?
methyl 2-(3,4-dimethylphenyl)propane-1-sulfinate has a molecular weight of 226.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethylphenyl)propane-1-sulfinate is sourced from PubChem (CID 54479282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).