5-methoxy-7-sulfanyl-1-benzothiophen-3-ol

C9H8O2S2 — CID 131196100

IUPAC5-methoxy-7-sulfanyl-1-benzothiophen-3-ol
SMILESCOc1cc(S)c2scc(O)c2c1
InChIInChI=1S/C9H8O2S2/c1-11-5-2-6-7(10)4-13-9(6)8(12)3-5/h2-4,10,12H,1H3
InChIKeyRTNSBDGGLNCLDX-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.90
Rot. Bonds1

About 5-methoxy-7-sulfanyl-1-benzothiophen-3-ol

5-methoxy-7-sulfanyl-1-benzothiophen-3-ol (PubChem CID 131196100) has the molecular formula C9H8O2S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-methoxy-7-sulfanyl-1-benzothiophen-3-ol.

Molecular Properties

Compound Name5-methoxy-7-sulfanyl-1-benzothiophen-3-ol
PubChem CID131196100
Molecular FormulaC9H8O2S2
Molecular Weight212.29 g/mol
Exact Mass212.00
IUPAC Name5-methoxy-7-sulfanyl-1-benzothiophen-3-ol
SMILESCOc1cc(S)c2scc(O)c2c1
InChIInChI=1S/C9H8O2S2/c1-11-5-2-6-7(10)4-13-9(6)8(12)3-5/h2-4,10,12H,1H3
InChIKeyRTNSBDGGLNCLDX-UHFFFAOYSA-N
XLogP2.90
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-(hydroxymethyl)-5-methoxy-1-benzothiophen-3-ol
CID 131001186
7-sulfanyl-1-benzothiophene-3,5-diol
CID 130803540
3-fluoro-6-methoxy-1-benzothiophene-4-thiol
CID 131122789
3,7-diiodo-5-methoxy-1-benzothiophene
CID 130866328
2-ethyl-5-methoxy-1-benzothiophene-7-thiol
CID 131057574
7-ethyl-1-benzothiophene-3,5-diol
CID 130785990
2-iodo-6-methoxy-1-benzothiophene-4-thiol
CID 131190913
6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805655
5-(bromomethyl)-1-benzothiophene-3,7-diol
CID 130826553
7-bromo-5-iodo-1-benzothiophen-3-ol
CID 130866058
3-iodo-5-methoxy-2-methylbenzenethiol
CID 171011526
3-chloro-2,5-dimethoxyphenol
CID 84661730

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-7-sulfanyl-1-benzothiophen-3-ol?
The IUPAC name of 5-methoxy-7-sulfanyl-1-benzothiophen-3-ol (CID 131196100) is 5-methoxy-7-sulfanyl-1-benzothiophen-3-ol.
What is the SMILES notation for 5-methoxy-7-sulfanyl-1-benzothiophen-3-ol?
The canonical SMILES for 5-methoxy-7-sulfanyl-1-benzothiophen-3-ol is COc1cc(S)c2scc(O)c2c1.
What is the InChIKey of 5-methoxy-7-sulfanyl-1-benzothiophen-3-ol?
The InChIKey is RTNSBDGGLNCLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S2/c1-11-5-2-6-7(10)4-13-9(6)8(12)3-5/h2-4,10,12H,1H3.
What are the key properties of 5-methoxy-7-sulfanyl-1-benzothiophen-3-ol?
5-methoxy-7-sulfanyl-1-benzothiophen-3-ol has a molecular weight of 212.29 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-7-sulfanyl-1-benzothiophen-3-ol is sourced from PubChem (CID 131196100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).