4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol

C9H8O2S2 — CID 130971294

IUPAC4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol
SMILESOCc1cccc2sc(O)c(S)c12
InChIInChI=1S/C9H8O2S2/c10-4-5-2-1-3-6-7(5)8(12)9(11)13-6/h1-3,10-12H,4H2
InChIKeyWGMJJSNZAFTVIV-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.39
Rot. Bonds1

About 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol

4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol (PubChem CID 130971294) has the molecular formula C9H8O2S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol
PubChem CID130971294
Molecular FormulaC9H8O2S2
Molecular Weight212.29 g/mol
Exact Mass212.00
IUPAC Name4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol
SMILESOCc1cccc2sc(O)c(S)c12
InChIInChI=1S/C9H8O2S2/c10-4-5-2-1-3-6-7(5)8(12)9(11)13-6/h1-3,10-12H,4H2
InChIKeyWGMJJSNZAFTVIV-UHFFFAOYSA-N
XLogP2.39
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.39
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

[4-(bromomethyl)-2-fluoro-1-benzothiophen-3-yl]methanol
CID 130792423
2,4-difluoro-1-benzothiophene-3-thiol
CID 130971711
[2-bromo-4-(chloromethyl)-1-benzothiophen-3-yl]methanol
CID 131033753
(2-chloro-4-ethyl-1-benzothiophen-3-yl)methanol
CID 131217352
2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130956097
2-(2-methyl-3-sulfanyl-1-benzothiophen-4-yl)acetonitrile
CID 131001454
(4-amino-2-sulfanyl-1-benzothiophen-3-yl)methanol
CID 130820936
[2-hydroxy-6-(hydroxymethyl)phenyl]azanium
CID 163514906
3,4-difluoro-1-benzothiophen-2-ol
CID 131053776
[8-[8-(hydroxymethyl)naphthalen-1-yl]naphthalen-1-yl]methanol
CID 12507693
3-(chloromethyl)-2-fluoro-1-benzothiophen-4-ol
CID 130970873
[4-(aminomethyl)-1-benzothiophen-3-yl]methanol
CID 117170804

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol?
The IUPAC name of 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol (CID 130971294) is 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol.
What is the SMILES notation for 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol?
The canonical SMILES for 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol is OCc1cccc2sc(O)c(S)c12.
What is the InChIKey of 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol?
The InChIKey is WGMJJSNZAFTVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S2/c10-4-5-2-1-3-6-7(5)8(12)9(11)13-6/h1-3,10-12H,4H2.
What are the key properties of 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol?
4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol has a molecular weight of 212.29 g/mol, XLogP of 2.39, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-2-ol is sourced from PubChem (CID 130971294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).