1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid

C10H8O4S2 — CID 117174603

IUPAC1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(CS)=CS2(=O)=O
InChIInChI=1S/C10H8O4S2/c11-10(12)6-1-2-9-8(3-6)7(4-15)5-16(9,13)14/h1-3,5,15H,4H2,(H,11,12)
InChIKeyYLYMXRVEDVFFIS-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.44
Rot. Bonds2

About 1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid

1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid (PubChem CID 117174603) has the molecular formula C10H8O4S2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid
PubChem CID117174603
Molecular FormulaC10H8O4S2
Molecular Weight256.30 g/mol
Exact Mass255.99
IUPAC Name1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(CS)=CS2(=O)=O
InChIInChI=1S/C10H8O4S2/c11-10(12)6-1-2-9-8(3-6)7(4-15)5-16(9,13)14/h1-3,5,15H,4H2,(H,11,12)
InChIKeyYLYMXRVEDVFFIS-UHFFFAOYSA-N
XLogP1.44
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-1,1-dioxo-1-benzothiophene-6-carboxylic acid
CID 84799515
1,1,3-trioxo-1-benzothiophene-5-carboxylic acid
CID 58443115
3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol
CID 117174545
2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117120817
[3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine
CID 117174404
1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid
CID 153299060
3,4-bis(sulfanyl)benzoic acid
CID 46916122
oxophosphane;terephthalic acid
CID 175391404
biphenylene-2-carboxylic acid;hydrochloride
CID 70419826
2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 3605604
terephthalic acid
CID 160582437
2-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid
CID 117176496

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid (CID 117174603) is 1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(CS)=CS2(=O)=O.
What is the InChIKey of 1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid?
The InChIKey is YLYMXRVEDVFFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S2/c11-10(12)6-1-2-9-8(3-6)7(4-15)5-16(9,13)14/h1-3,5,15H,4H2,(H,11,12).
What are the key properties of 1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid?
1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(sulfanylmethyl)-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 117174603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).