2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid

C11H10O4S — CID 115073051

IUPAC2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid
SMILESCc1sc2cc(O)ccc2c1C(O)C(=O)O
InChIInChI=1S/C11H10O4S/c1-5-9(10(13)11(14)15)7-3-2-6(12)4-8(7)16-5/h2-4,10,12-13H,1H3,(H,14,15)
InChIKeyWLLSYQDKLYDUEP-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.03
Rot. Bonds2

About 2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid

2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid (PubChem CID 115073051) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid
PubChem CID115073051
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Name2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid
SMILESCc1sc2cc(O)ccc2c1C(O)C(=O)O
InChIInChI=1S/C11H10O4S/c1-5-9(10(13)11(14)15)7-3-2-6(12)4-8(7)16-5/h2-4,10,12-13H,1H3,(H,14,15)
InChIKeyWLLSYQDKLYDUEP-UHFFFAOYSA-N
XLogP2.03
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(5-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 115072967
2-(2,3-dimethyl-1-benzothiophen-6-yl)-2-hydroxyacetic acid
CID 117344982
2-amino-2-(2,6-dimethyl-1-benzothiophen-3-yl)acetic acid
CID 115073041
2-amino-2-(6-fluoro-2-methyl-1-benzothiophen-3-yl)acetic acid
CID 115073043
1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one
CID 123375026
16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde
CID 130242570
2-(2,3-dimethyl-1-benzothiophen-6-yl)acetic acid
CID 600423
4-methyldibenzothiophene-3,7-diol
CID 170104064
2-(2,6-dihydroxyphenyl)-2-hydroxyacetic acid
CID 117279696
ethyl 3-ethyl-6-hydroxy-1-benzothiophene-2-carboxylate
CID 142739792
CID 70480259
CID 70480259
2-(2-fluoro-3,6-dimethylphenyl)-2-hydroxyacetic acid
CID 130967567

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid?
The IUPAC name of 2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid (CID 115073051) is 2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid is Cc1sc2cc(O)ccc2c1C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid?
The InChIKey is WLLSYQDKLYDUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S/c1-5-9(10(13)11(14)15)7-3-2-6(12)4-8(7)16-5/h2-4,10,12-13H,1H3,(H,14,15).
What are the key properties of 2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid?
2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid has a molecular weight of 238.26 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)acetic acid is sourced from PubChem (CID 115073051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).