4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol

C9H8O2S2 — CID 130827061

IUPAC4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol
SMILESOCc1c(O)ccc2scc(S)c12
InChIInChI=1S/C9H8O2S2/c10-3-5-6(11)1-2-8-9(5)7(12)4-13-8/h1-2,4,10-12H,3H2
InChIKeyHDDDHQLQVNFNTO-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.39
Rot. Bonds1

About 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol

4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol (PubChem CID 130827061) has the molecular formula C9H8O2S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol
PubChem CID130827061
Molecular FormulaC9H8O2S2
Molecular Weight212.29 g/mol
Exact Mass212.00
IUPAC Name4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol
SMILESOCc1c(O)ccc2scc(S)c12
InChIInChI=1S/C9H8O2S2/c10-3-5-6(11)1-2-8-9(5)7(12)4-13-8/h1-2,4,10-12H,3H2
InChIKeyHDDDHQLQVNFNTO-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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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol?
The IUPAC name of 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol (CID 130827061) is 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol.
What is the SMILES notation for 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol?
The canonical SMILES for 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol is OCc1c(O)ccc2scc(S)c12.
What is the InChIKey of 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol?
The InChIKey is HDDDHQLQVNFNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S2/c10-3-5-6(11)1-2-8-9(5)7(12)4-13-8/h1-2,4,10-12H,3H2.
What are the key properties of 4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-ol?
4-(hydroxymethyl)-3-sulfanyl-1-benzothiophen-5-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-5-ol is sourced from PubChem (CID 130827061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).