methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate

C12H16O3S — CID 164681736

IUPACmethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)[C@](C)(O)CSc1ccc(C)cc1
InChIInChI=1S/C12H16O3S/c1-9-4-6-10(7-5-9)16-8-12(2,14)11(13)15-3/h4-7,14H,8H2,1-3H3/t12-/m1/s1
InChIKeyVMXGBLDNCHOBEE-GFCCVEGCSA-N
MW240.32 g/mol
LogP2.01
Rot. Bonds4

About methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate

methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 164681736) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
PubChem CID164681736
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Namemethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)[C@](C)(O)CSc1ccc(C)cc1
InChIInChI=1S/C12H16O3S/c1-9-4-6-10(7-5-9)16-8-12(2,14)11(13)15-3/h4-7,14H,8H2,1-3H3/t12-/m1/s1
InChIKeyVMXGBLDNCHOBEE-GFCCVEGCSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Methylphenyl)sulfanyl]acetic acid
CID 59545
3-((4-Methylphenyl)thio)propionic acid
CID 83694
4-[(4-Methylphenyl)sulfanyl]butanoic acid
CID 276889
3-(4-Biphenylylthio)-2-hydroxypropionic acid
CID 23332062
2-((4-Methylphenyl)sulfanyl)propanoic acid
CID 4961775
Methyl 2-hydroxy-2-methyl-3-(4-fluorophenylthio)-propionate
CID 21966928
Propanoic acid, 3-[(4-methylphenyl)thio]-, methyl ester
CID 10798513
tert-butyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10999613
t-butyl [(S)-p-tolylsulfinyl]acetate
CID 11118618
14738-27-3
CID 271492
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
Methyl 3-((4-trifluoromethylphenyl)thio)propanoate
CID 163359750

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate (CID 164681736) is methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate is COC(=O)[C@](C)(O)CSc1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is VMXGBLDNCHOBEE-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9-4-6-10(7-5-9)16-8-12(2,14)11(13)15-3/h4-7,14H,8H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate?
methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 240.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 164681736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).