benzo[f][1]benzothiole-4-carbaldehyde

C13H8OS — CID 14555865

IUPACbenzo[f][1]benzothiole-4-carbaldehyde
SMILESO=Cc1c2ccccc2cc2sccc12
InChIInChI=1S/C13H8OS/c14-8-12-10-4-2-1-3-9(10)7-13-11(12)5-6-15-13/h1-8H
InChIKeyRMOQBBAHFKNXTH-UHFFFAOYSA-N
MW212.27 g/mol
LogP3.87
Rot. Bonds1

About benzo[f][1]benzothiole-4-carbaldehyde

benzo[f][1]benzothiole-4-carbaldehyde (PubChem CID 14555865) has the molecular formula C13H8OS and a molecular weight of 212.27 g/mol. Its IUPAC name is benzo[f][1]benzothiole-4-carbaldehyde.

Molecular Properties

Compound Namebenzo[f][1]benzothiole-4-carbaldehyde
PubChem CID14555865
Molecular FormulaC13H8OS
Molecular Weight212.27 g/mol
Exact Mass212.03
IUPAC Namebenzo[f][1]benzothiole-4-carbaldehyde
SMILESO=Cc1c2ccccc2cc2sccc12
InChIInChI=1S/C13H8OS/c14-8-12-10-4-2-1-3-9(10)7-13-11(12)5-6-15-13/h1-8H
InChIKeyRMOQBBAHFKNXTH-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzo[f][1]benzothiole-4-carbaldehyde?
The IUPAC name of benzo[f][1]benzothiole-4-carbaldehyde (CID 14555865) is benzo[f][1]benzothiole-4-carbaldehyde.
What is the SMILES notation for benzo[f][1]benzothiole-4-carbaldehyde?
The canonical SMILES for benzo[f][1]benzothiole-4-carbaldehyde is O=Cc1c2ccccc2cc2sccc12.
What is the InChIKey of benzo[f][1]benzothiole-4-carbaldehyde?
The InChIKey is RMOQBBAHFKNXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS/c14-8-12-10-4-2-1-3-9(10)7-13-11(12)5-6-15-13/h1-8H.
What are the key properties of benzo[f][1]benzothiole-4-carbaldehyde?
benzo[f][1]benzothiole-4-carbaldehyde has a molecular weight of 212.27 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[f][1]benzothiole-4-carbaldehyde is sourced from PubChem (CID 14555865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).