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

C9H8O2S2 — CID 131196046

IUPAC7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol
SMILESOCc1cc(O)c(S)c2ccsc12
InChIInChI=1S/C9H8O2S2/c10-4-5-3-7(11)8(12)6-1-2-13-9(5)6/h1-3,10-12H,4H2
InChIKeyDPGZCHJWBJEEMP-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.39
Rot. Bonds1

About 7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol

7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol (PubChem CID 131196046) has the molecular formula C9H8O2S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol.

Molecular Properties

Compound Name7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol
PubChem CID131196046
Molecular FormulaC9H8O2S2
Molecular Weight212.29 g/mol
Exact Mass212.00
IUPAC Name7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol
SMILESOCc1cc(O)c(S)c2ccsc12
InChIInChI=1S/C9H8O2S2/c10-4-5-3-7(11)8(12)6-1-2-13-9(5)6/h1-3,10-12H,4H2
InChIKeyDPGZCHJWBJEEMP-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)-6-sulfanyl-1-benzothiophen-7-ol
CID 131000512
4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol
CID 131057551
[4-chloro-5-(chloromethyl)-1-benzothiophen-7-yl]methanol
CID 130985373
(5-fluoro-4-methyl-1-benzothiophen-7-yl)methanol
CID 130987115
(4-methyl-7-sulfanyl-1-benzothiophen-5-yl)methanol
CID 130899140
7-(chloromethyl)-1-benzothiophene-4,5-diol
CID 131191604
(5-bromo-4-ethyl-1-benzothiophen-7-yl)methanol
CID 131146100
6-(bromomethyl)-4-(hydroxymethyl)-1-benzothiophen-7-ol
CID 131053577
(5-methylsulfanyl-4-sulfanyl-1-benzothiophen-6-yl)methanol
CID 131219140
5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131059874
7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile
CID 130961053
6-hydroxy-7-sulfanyl-1-benzothiophene-4-carbaldehyde
CID 131124405

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol?
The IUPAC name of 7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol (CID 131196046) is 7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol.
What is the SMILES notation for 7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol?
The canonical SMILES for 7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol is OCc1cc(O)c(S)c2ccsc12.
What is the InChIKey of 7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol?
The InChIKey is DPGZCHJWBJEEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S2/c10-4-5-3-7(11)8(12)6-1-2-13-9(5)6/h1-3,10-12H,4H2.
What are the key properties of 7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol?
7-(hydroxymethyl)-4-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 7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol is sourced from PubChem (CID 131196046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).