methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate

C10H12O4S — CID 117328833

IUPACmethyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate
SMILESCOC(=O)C(O)c1cccc(O)c1SC
InChIInChI=1S/C10H12O4S/c1-14-10(13)8(12)6-4-3-5-7(11)9(6)15-2/h3-5,8,11-12H,1-2H3
InChIKeyNWIIOHNXIAEBRU-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.32
Rot. Bonds3

About methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate

methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate (PubChem CID 117328833) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate
PubChem CID117328833
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Namemethyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate
SMILESCOC(=O)C(O)c1cccc(O)c1SC
InChIInChI=1S/C10H12O4S/c1-14-10(13)8(12)6-4-3-5-7(11)9(6)15-2/h3-5,8,11-12H,1-2H3
InChIKeyNWIIOHNXIAEBRU-UHFFFAOYSA-N
XLogP1.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-fluorophenyl)-2-hydroxyacetate
CID 19602988
methyl 2-(3-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 106644466
methyl (2R)-2-hydroxy-2-(2-iodophenyl)acetate
CID 134694409
methyl 2-(3-chloro-2-methylphenyl)-2-hydroxyacetate
CID 117305843
2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid
CID 117362892
4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid
CID 117355517
2-methylsulfanylbenzene-1,3-diol
CID 68838462
methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate
CID 117353748
methyl 2-acetyloxy-2-(2-hydroxyphenyl)acetate
CID 101235957
methyl 2-hydroxy-2-[2-(2-hydroxypropan-2-yl)phenyl]acetate
CID 117108610
methyl 2-hydroxy-2-(2-methoxy-6-methylsulfanylphenyl)acetate
CID 117357886
methyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate
CID 117470273

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate?
The IUPAC name of methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate (CID 117328833) is methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate?
The canonical SMILES for methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate is COC(=O)C(O)c1cccc(O)c1SC.
What is the InChIKey of methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate?
The InChIKey is NWIIOHNXIAEBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-14-10(13)8(12)6-4-3-5-7(11)9(6)15-2/h3-5,8,11-12H,1-2H3.
What are the key properties of methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate?
methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate has a molecular weight of 228.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate is sourced from PubChem (CID 117328833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).