5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol

C9H8O2S2 — CID 131000512

IUPAC5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol
SMILESOCc1cc2ccsc2c(O)c1S
InChIInChI=1S/C9H8O2S2/c10-4-6-3-5-1-2-13-9(5)7(11)8(6)12/h1-3,10-12H,4H2
InChIKeyPJKPDHKHWRXEOD-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.39
Rot. Bonds1

About 5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol

5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol (PubChem CID 131000512) has the molecular formula C9H8O2S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol
PubChem CID131000512
Molecular FormulaC9H8O2S2
Molecular Weight212.29 g/mol
Exact Mass212.00
IUPAC Name5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol
SMILESOCc1cc2ccsc2c(O)c1S
InChIInChI=1S/C9H8O2S2/c10-4-6-3-5-1-2-13-9(5)7(11)8(6)12/h1-3,10-12H,4H2
InChIKeyPJKPDHKHWRXEOD-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

5-fluoro-6-sulfanyl-1-benzothiophen-7-ol
CID 131196097
7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol
CID 131196046
5-amino-7-sulfanyl-1-benzothiophen-6-ol
CID 131122569
(5-bromo-1-benzothiophen-7-yl)methanol
CID 169261568
6-(bromomethyl)-5-sulfanyl-1-benzothiophen-7-ol
CID 131031347
[6-(chloromethyl)-7-fluoro-1-benzothiophen-5-yl]methanol
CID 130955973
5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol
CID 130956690
6-bromo-5-(bromomethyl)-1-benzothiophene-7-thiol
CID 131146093
(5-methylsulfanyl-7-sulfanyl-1-benzothiophen-6-yl)methanol
CID 130821394
7-bromo-5-ethyl-1-benzothiophen-6-ol
CID 130955960
6-bromo-5-ethyl-1-benzothiophene-7-thiol
CID 130901233
6-ethyl-1-benzothiophene-5,7-diol
CID 131098438

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol?
The IUPAC name of 5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol (CID 131000512) is 5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol.
What is the SMILES notation for 5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol?
The canonical SMILES for 5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol is OCc1cc2ccsc2c(O)c1S.
What is the InChIKey of 5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol?
The InChIKey is PJKPDHKHWRXEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S2/c10-4-6-3-5-1-2-13-9(5)7(11)8(6)12/h1-3,10-12H,4H2.
What are the key properties of 5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol?
5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-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 5-(hydroxymethyl)-6-sulfanyl-1-benzothiophen-7-ol is sourced from PubChem (CID 131000512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).