7-sulfanyl-1-benzothiophene-2,4-diol

C8H6O2S2 — CID 130971818

IUPAC7-sulfanyl-1-benzothiophene-2,4-diol
SMILESOc1cc2c(O)ccc(S)c2s1
InChIInChI=1S/C8H6O2S2/c9-5-1-2-6(11)8-4(5)3-7(10)12-8/h1-3,9-11H
InChIKeySVUXXHZOLSUKOI-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.60
Rot. Bonds

About 7-sulfanyl-1-benzothiophene-2,4-diol

7-sulfanyl-1-benzothiophene-2,4-diol (PubChem CID 130971818) has the molecular formula C8H6O2S2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 7-sulfanyl-1-benzothiophene-2,4-diol.

Molecular Properties

Compound Name7-sulfanyl-1-benzothiophene-2,4-diol
PubChem CID130971818
Molecular FormulaC8H6O2S2
Molecular Weight198.27 g/mol
Exact Mass197.98
IUPAC Name7-sulfanyl-1-benzothiophene-2,4-diol
SMILESOc1cc2c(O)ccc(S)c2s1
InChIInChI=1S/C8H6O2S2/c9-5-1-2-6(11)8-4(5)3-7(10)12-8/h1-3,9-11H
InChIKeySVUXXHZOLSUKOI-UHFFFAOYSA-N
XLogP2.60
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-7-sulfanyl-1-benzothiophen-4-ol
CID 131145325
4-methoxy-5-sulfanyl-1-benzothiophen-2-ol
CID 130821366
4-ethoxy-1-benzothiophene-2,7-diol
CID 131191647
4-nitro-5-sulfanyl-1-benzothiophen-2-ol
CID 131196124
4-chloro-7-fluoro-1-benzothiophen-2-ol
CID 130805629
4,7-dihydroxy-1-benzothiophene-2-sulfonamide
CID 21283475
2-fluoro-7-methylsulfanyl-1-benzothiophen-4-ol
CID 130942183
7-sulfanyl-1-benzothiophene-3,5-diol
CID 130803540
4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol
CID 130866061
7-methyl-4-methylsulfanyl-1-benzothiophen-2-ol
CID 130789001
7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol
CID 130793048
4-ethyl-2-fluoro-1-benzothiophene-7-thiol
CID 131195859

Frequently Asked Questions

What is the IUPAC name of 7-sulfanyl-1-benzothiophene-2,4-diol?
The IUPAC name of 7-sulfanyl-1-benzothiophene-2,4-diol (CID 130971818) is 7-sulfanyl-1-benzothiophene-2,4-diol.
What is the SMILES notation for 7-sulfanyl-1-benzothiophene-2,4-diol?
The canonical SMILES for 7-sulfanyl-1-benzothiophene-2,4-diol is Oc1cc2c(O)ccc(S)c2s1.
What is the InChIKey of 7-sulfanyl-1-benzothiophene-2,4-diol?
The InChIKey is SVUXXHZOLSUKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2S2/c9-5-1-2-6(11)8-4(5)3-7(10)12-8/h1-3,9-11H.
What are the key properties of 7-sulfanyl-1-benzothiophene-2,4-diol?
7-sulfanyl-1-benzothiophene-2,4-diol has a molecular weight of 198.27 g/mol, XLogP of 2.60, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanyl-1-benzothiophene-2,4-diol is sourced from PubChem (CID 130971818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).