2,3-bis(hydroxymethyl)thiobenzaldehyde

C9H10O2S — CID 87417515

IUPAC2,3-bis(hydroxymethyl)thiobenzaldehyde
SMILESOCc1cccc(C=S)c1CO
InChIInChI=1S/C9H10O2S/c10-4-7-2-1-3-8(6-12)9(7)5-11/h1-3,6,10-11H,4-5H2
InChIKeyLRIFPHDCJUQURL-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.02
Rot. Bonds3

About 2,3-bis(hydroxymethyl)thiobenzaldehyde

2,3-bis(hydroxymethyl)thiobenzaldehyde (PubChem CID 87417515) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2,3-bis(hydroxymethyl)thiobenzaldehyde.

Molecular Properties

Compound Name2,3-bis(hydroxymethyl)thiobenzaldehyde
PubChem CID87417515
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name2,3-bis(hydroxymethyl)thiobenzaldehyde
SMILESOCc1cccc(C=S)c1CO
InChIInChI=1S/C9H10O2S/c10-4-7-2-1-3-8(6-12)9(7)5-11/h1-3,6,10-11H,4-5H2
InChIKeyLRIFPHDCJUQURL-UHFFFAOYSA-N
XLogP1.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(hydroxymethyl)thiobenzaldehyde?
The IUPAC name of 2,3-bis(hydroxymethyl)thiobenzaldehyde (CID 87417515) is 2,3-bis(hydroxymethyl)thiobenzaldehyde.
What is the SMILES notation for 2,3-bis(hydroxymethyl)thiobenzaldehyde?
The canonical SMILES for 2,3-bis(hydroxymethyl)thiobenzaldehyde is OCc1cccc(C=S)c1CO.
What is the InChIKey of 2,3-bis(hydroxymethyl)thiobenzaldehyde?
The InChIKey is LRIFPHDCJUQURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c10-4-7-2-1-3-8(6-12)9(7)5-11/h1-3,6,10-11H,4-5H2.
What are the key properties of 2,3-bis(hydroxymethyl)thiobenzaldehyde?
2,3-bis(hydroxymethyl)thiobenzaldehyde has a molecular weight of 182.24 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(hydroxymethyl)thiobenzaldehyde is sourced from PubChem (CID 87417515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).