2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid

C10H10O4S — CID 70000080

IUPAC2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid
SMILESO=C(O)Cc1cccc2c1C=CS2(O)O
InChIInChI=1S/C10H10O4S/c11-10(12)6-7-2-1-3-9-8(7)4-5-15(9,13)14/h1-5,13-14H,6H2,(H,11,12)
InChIKeyOTLKEWTVHGCMOF-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.41
Rot. Bonds2

About 2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid

2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid (PubChem CID 70000080) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid
PubChem CID70000080
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid
SMILESO=C(O)Cc1cccc2c1C=CS2(O)O
InChIInChI=1S/C10H10O4S/c11-10(12)6-7-2-1-3-9-8(7)4-5-15(9,13)14/h1-5,13-14H,6H2,(H,11,12)
InChIKeyOTLKEWTVHGCMOF-UHFFFAOYSA-N
XLogP2.41
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 172781001
CID 172781038
CID 172781038
2-(2-fluoro-3-hydroxyphenyl)acetic acid
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CID 21468463
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
azane;bis(2-(2-hydroxyphenyl)acetic acid)
CID 70465939
2-(3-bromo-2-fluorophenyl)acetic acid
CID 26985260
2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
CID 117120117
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
2-(3-hydroxy-2-sulfanylphenyl)acetic acid
CID 91874082
potassium;2-naphthalen-1-ylacetic acid;hydroxide
CID 174974988
2-[2-methyl-3-(2-oxopropyl)phenyl]acetic acid
CID 134620938

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid?
The IUPAC name of 2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid (CID 70000080) is 2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid.
What is the SMILES notation for 2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid?
The canonical SMILES for 2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid is O=C(O)Cc1cccc2c1C=CS2(O)O.
What is the InChIKey of 2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid?
The InChIKey is OTLKEWTVHGCMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c11-10(12)6-7-2-1-3-9-8(7)4-5-15(9,13)14/h1-5,13-14H,6H2,(H,11,12).
What are the key properties of 2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid?
2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid has a molecular weight of 226.25 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid is sourced from PubChem (CID 70000080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).