2-hydroxy-4-methanethioylbenzaldehyde

C8H6O2S — CID 123184557

IUPAC2-hydroxy-4-methanethioylbenzaldehyde
SMILESO=Cc1ccc(C=S)cc1O
InChIInChI=1S/C8H6O2S/c9-4-7-2-1-6(5-11)3-8(7)10/h1-5,10H
InChIKeyIUADJOKRTYFQMI-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.55
Rot. Bonds2

About 2-hydroxy-4-methanethioylbenzaldehyde

2-hydroxy-4-methanethioylbenzaldehyde (PubChem CID 123184557) has the molecular formula C8H6O2S and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-hydroxy-4-methanethioylbenzaldehyde.

Molecular Properties

Compound Name2-hydroxy-4-methanethioylbenzaldehyde
PubChem CID123184557
Molecular FormulaC8H6O2S
Molecular Weight166.20 g/mol
Exact Mass166.01
IUPAC Name2-hydroxy-4-methanethioylbenzaldehyde
SMILESO=Cc1ccc(C=S)cc1O
InChIInChI=1S/C8H6O2S/c9-4-7-2-1-6(5-11)3-8(7)10/h1-5,10H
InChIKeyIUADJOKRTYFQMI-UHFFFAOYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methanethioylbenzaldehyde?
The IUPAC name of 2-hydroxy-4-methanethioylbenzaldehyde (CID 123184557) is 2-hydroxy-4-methanethioylbenzaldehyde.
What is the SMILES notation for 2-hydroxy-4-methanethioylbenzaldehyde?
The canonical SMILES for 2-hydroxy-4-methanethioylbenzaldehyde is O=Cc1ccc(C=S)cc1O.
What is the InChIKey of 2-hydroxy-4-methanethioylbenzaldehyde?
The InChIKey is IUADJOKRTYFQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2S/c9-4-7-2-1-6(5-11)3-8(7)10/h1-5,10H.
What are the key properties of 2-hydroxy-4-methanethioylbenzaldehyde?
2-hydroxy-4-methanethioylbenzaldehyde has a molecular weight of 166.20 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methanethioylbenzaldehyde is sourced from PubChem (CID 123184557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).