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

C13H18O4S — CID 164681737

IUPAC2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SC[C@@](C)(O)C(=O)OCCO)cc1
InChIInChI=1S/C13H18O4S/c1-10-3-5-11(6-4-10)18-9-13(2,16)12(15)17-8-7-14/h3-6,14,16H,7-9H2,1-2H3/t13-/m1/s1
InChIKeyPIIWFTHGVSJJCL-CYBMUJFWSA-N
MW270.35 g/mol
LogP1.37
Rot. Bonds6

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

2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 164681737) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
PubChem CID164681737
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SC[C@@](C)(O)C(=O)OCCO)cc1
InChIInChI=1S/C13H18O4S/c1-10-3-5-11(6-4-10)18-9-13(2,16)12(15)17-8-7-14/h3-6,14,16H,7-9H2,1-2H3/t13-/m1/s1
InChIKeyPIIWFTHGVSJJCL-CYBMUJFWSA-N
XLogP1.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-benzylsulfanyl-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
CID 9995785
3-(4-Biphenylylthio)-2-hydroxypropionic acid
CID 23332062
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
Propanoic acid, 3-[(4-methylphenyl)thio]-, methyl ester
CID 10798513
14738-27-3
CID 271492
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
2-Hydroxy-3-(4-methylbenzene-1-sulfinyl)propyl acetate
CID 327159
tert-Butyl 3-(4-methylbenzene-1-sulfinyl)propanoate
CID 16087850
4-Toluenesulfonyl lactic acid ethyl ester
CID 54223893
[3,3,3-Trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] butanoate
CID 139612417
[3,3,3-Trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] 2-methylpropanoate
CID 139612420
[3,3,3-Trifluoro-2-hydroxy-1-(4-methylphenyl)sulfanylpropyl] acetate
CID 139612422

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of 2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate (CID 164681737) is 2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for 2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for 2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SC[C@@](C)(O)C(=O)OCCO)cc1.
What is the InChIKey of 2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is PIIWFTHGVSJJCL-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10-3-5-11(6-4-10)18-9-13(2,16)12(15)17-8-7-14/h3-6,14,16H,7-9H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate?
2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 270.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 164681737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).