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

C9H8O2S2 — CID 131057551

IUPAC4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol
SMILESOCc1c(S)c(O)cc2sccc12
InChIInChI=1S/C9H8O2S2/c10-4-6-5-1-2-13-8(5)3-7(11)9(6)12/h1-3,10-12H,4H2
InChIKeyFDQBFLALBWPGLS-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.39
Rot. Bonds1

About 4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol

4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol (PubChem CID 131057551) has the molecular formula C9H8O2S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol
PubChem CID131057551
Molecular FormulaC9H8O2S2
Molecular Weight212.29 g/mol
Exact Mass212.00
IUPAC Name4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol
SMILESOCc1c(S)c(O)cc2sccc12
InChIInChI=1S/C9H8O2S2/c10-4-6-5-1-2-13-8(5)3-7(11)9(6)12/h1-3,10-12H,4H2
InChIKeyFDQBFLALBWPGLS-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-(hydroxymethyl)-1-benzothiophene-4,6-diol
CID 130969866
(5-ethyl-6-sulfanyl-1-benzothiophen-4-yl)methanol
CID 131001484
4-amino-5-sulfanyl-1-benzothiophen-6-ol
CID 130971922
(6-methylsulfanyl-4-sulfanyl-1-benzothiophen-5-yl)methanol
CID 130944101
7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol
CID 131196046
(6-amino-5-bromo-1-benzothiophen-4-yl)methanol
CID 130805448
(5-iodo-6-methyl-1-benzothiophen-4-yl)methanol
CID 130827054
4-ethyl-6-(hydroxymethyl)-1-benzothiophen-5-ol
CID 131196602
(5-methyl-6-methylsulfanyl-1-benzothiophen-4-yl)methanol
CID 130985925
[5-bromo-6-(chloromethyl)-1-benzothiophen-4-yl]methanol
CID 131145040
(5-methylsulfanyl-4-sulfanyl-1-benzothiophen-6-yl)methanol
CID 131219140
6-fluoro-4-(hydroxymethyl)-1-benzothiophene-5-carbonitrile
CID 130951884

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol?
The IUPAC name of 4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol (CID 131057551) is 4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol.
What is the SMILES notation for 4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol?
The canonical SMILES for 4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol is OCc1c(S)c(O)cc2sccc12.
What is the InChIKey of 4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol?
The InChIKey is FDQBFLALBWPGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S2/c10-4-6-5-1-2-13-8(5)3-7(11)9(6)12/h1-3,10-12H,4H2.
What are the key properties of 4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol?
4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-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)-5-sulfanyl-1-benzothiophen-6-ol is sourced from PubChem (CID 131057551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).