2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid

C11H14O5S — CID 117399290

IUPAC2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid
SMILESCOc1cc(C(O)C(=O)O)cc(SC)c1OC
InChIInChI=1S/C11H14O5S/c1-15-7-4-6(9(12)11(13)14)5-8(17-3)10(7)16-2/h4-5,9,12H,1-3H3,(H,13,14)
InChIKeyDVAQBPKIBSURLB-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.54
Rot. Bonds5

About 2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid

2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid (PubChem CID 117399290) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid
PubChem CID117399290
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid
SMILESCOc1cc(C(O)C(=O)O)cc(SC)c1OC
InChIInChI=1S/C11H14O5S/c1-15-7-4-6(9(12)11(13)14)5-8(17-3)10(7)16-2/h4-5,9,12H,1-3H3,(H,13,14)
InChIKeyDVAQBPKIBSURLB-UHFFFAOYSA-N
XLogP1.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxy-5-methylphenyl)-2-hydroxyacetic acid
CID 117325097
(2R)-2-(3-bromo-4,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 66728449
2-[3-(difluoromethyl)-4,5-dimethoxyphenyl]-2-hydroxyacetic acid
CID 117409617
2-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117449576
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxy-5-methylphenyl)acetic acid
CID 67997136
5-[carboxy(hydroxy)methyl]-2-hydroxy-3-methoxybenzoic acid
CID 117356941
2-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-2-hydroxyacetic acid
CID 117445755
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
CID 117429229
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid (CID 117399290) is 2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid is COc1cc(C(O)C(=O)O)cc(SC)c1OC.
What is the InChIKey of 2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid?
The InChIKey is DVAQBPKIBSURLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-15-7-4-6(9(12)11(13)14)5-8(17-3)10(7)16-2/h4-5,9,12H,1-3H3,(H,13,14).
What are the key properties of 2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid?
2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid has a molecular weight of 258.29 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-5-methylsulfanylphenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 117399290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).