methyl 3-(2-methylphenyl)sulfinylpropanoate

C11H14O3S — CID 61303374

IUPACmethyl 3-(2-methylphenyl)sulfinylpropanoate
SMILESCOC(=O)CCS(=O)c1ccccc1C
InChIInChI=1S/C11H14O3S/c1-9-5-3-4-6-10(9)15(13)8-7-11(12)14-2/h3-6H,7-8H2,1-2H3
InChIKeyAPJQHAPHNZNIRB-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.67
Rot. Bonds4

About methyl 3-(2-methylphenyl)sulfinylpropanoate

methyl 3-(2-methylphenyl)sulfinylpropanoate (PubChem CID 61303374) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 3-(2-methylphenyl)sulfinylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-methylphenyl)sulfinylpropanoate
PubChem CID61303374
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Namemethyl 3-(2-methylphenyl)sulfinylpropanoate
SMILESCOC(=O)CCS(=O)c1ccccc1C
InChIInChI=1S/C11H14O3S/c1-9-5-3-4-6-10(9)15(13)8-7-11(12)14-2/h3-6H,7-8H2,1-2H3
InChIKeyAPJQHAPHNZNIRB-UHFFFAOYSA-N
XLogP1.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-methylphenyl)sulfinylpropanoate
CID 116662500
methyl 3-(2-fluorophenyl)sulfinylpropanoate
CID 61303739
3-(2-methylphenyl)sulfinylpropanoic acid
CID 61303171
1-(2-methylphenyl)sulfinylbutan-2-one
CID 64641154
1-methyl-2-[(2-methylphenyl)sulfinylmethylsulfinyl]benzene
CID 163864796
methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate
CID 20524676
methyl 3-(2-methylanilino)propanoate
CID 12805940
3-(2,4-dimethylphenyl)sulfinyl-1-phenylpropan-1-one
CID 116694903
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
2-(2-methylphenyl)sulfinyl-1-(2,4,5-trimethylphenyl)ethanone
CID 64638938
methyl 3-(N-acetyl-2-methylanilino)propanoate
CID 75507009
1-(4-bromophenyl)-2-(2-methylphenyl)sulfinylethanone
CID 64638337

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylphenyl)sulfinylpropanoate?
The IUPAC name of methyl 3-(2-methylphenyl)sulfinylpropanoate (CID 61303374) is methyl 3-(2-methylphenyl)sulfinylpropanoate.
What is the SMILES notation for methyl 3-(2-methylphenyl)sulfinylpropanoate?
The canonical SMILES for methyl 3-(2-methylphenyl)sulfinylpropanoate is COC(=O)CCS(=O)c1ccccc1C.
What is the InChIKey of methyl 3-(2-methylphenyl)sulfinylpropanoate?
The InChIKey is APJQHAPHNZNIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-9-5-3-4-6-10(9)15(13)8-7-11(12)14-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 3-(2-methylphenyl)sulfinylpropanoate?
methyl 3-(2-methylphenyl)sulfinylpropanoate has a molecular weight of 226.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylphenyl)sulfinylpropanoate is sourced from PubChem (CID 61303374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).