3-sulfanylbenzaldehyde

C7H6OS — CID 14946834

IUPAC3-sulfanylbenzaldehyde
SMILESO=Cc1cccc(S)c1
InChIInChI=1S/C7H6OS/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
InChIKeyKWXVVLHKADHVRM-UHFFFAOYSA-N
MW138.19 g/mol
LogP1.79
Rot. Bonds1

About 3-sulfanylbenzaldehyde

3-sulfanylbenzaldehyde (PubChem CID 14946834) has the molecular formula C7H6OS and a molecular weight of 138.19 g/mol. Its IUPAC name is 3-sulfanylbenzaldehyde.

Molecular Properties

Compound Name3-sulfanylbenzaldehyde
PubChem CID14946834
Molecular FormulaC7H6OS
Molecular Weight138.19 g/mol
Exact Mass138.01
IUPAC Name3-sulfanylbenzaldehyde
SMILESO=Cc1cccc(S)c1
InChIInChI=1S/C7H6OS/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
InChIKeyKWXVVLHKADHVRM-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylbenzaldehyde?
The IUPAC name of 3-sulfanylbenzaldehyde (CID 14946834) is 3-sulfanylbenzaldehyde.
What is the SMILES notation for 3-sulfanylbenzaldehyde?
The canonical SMILES for 3-sulfanylbenzaldehyde is O=Cc1cccc(S)c1.
What is the InChIKey of 3-sulfanylbenzaldehyde?
The InChIKey is KWXVVLHKADHVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6OS/c8-5-6-2-1-3-7(9)4-6/h1-5,9H.
What are the key properties of 3-sulfanylbenzaldehyde?
3-sulfanylbenzaldehyde has a molecular weight of 138.19 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylbenzaldehyde is sourced from PubChem (CID 14946834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).