methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate

C12H16O4S2 — CID 66114446

IUPACmethyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H16O4S2/c1-9(12(13)16-2)8-17-10-6-4-5-7-11(10)18(3,14)15/h4-7,9H,8H2,1-3H3
InChIKeyCKOKPOQKIBRCQS-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.99
Rot. Bonds5

About methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate

methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate (PubChem CID 66114446) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate
PubChem CID66114446
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Namemethyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H16O4S2/c1-9(12(13)16-2)8-17-10-6-4-5-7-11(10)18(3,14)15/h4-7,9H,8H2,1-3H3
InChIKeyCKOKPOQKIBRCQS-UHFFFAOYSA-N
XLogP1.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
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methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
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methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate
CID 61030599
methyl 2-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]sulfanylpropanoate
CID 66113345
methyl 2-methyl-3-pyridazin-3-ylsulfanylpropanoate
CID 66115358
methyl 2-methyl-3-phenylpropanoate
CID 11105919
2-acetamido-3-(2-ethylsulfonylphenyl)sulfanylpropanoic acid
CID 107768391
methyl 3-methoxy-2-[2-(2-methylsulfonylphenyl)acetyl]oxypropanoate
CID 119038624
methyl 3-[(2-carbamoylphenyl)methylsulfanyl]-2-methylpropanoate
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methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate (CID 66114446) is methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate is COC(=O)C(C)CSc1ccccc1S(C)(=O)=O.
What is the InChIKey of methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate?
The InChIKey is CKOKPOQKIBRCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-9(12(13)16-2)8-17-10-6-4-5-7-11(10)18(3,14)15/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate?
methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate has a molecular weight of 288.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate is sourced from PubChem (CID 66114446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).