benzo[e][1]benzothiole-2-carbaldehyde

C13H8OS — CID 13128317

IUPACbenzo[e][1]benzothiole-2-carbaldehyde
SMILESO=Cc1cc2c(ccc3ccccc32)s1
InChIInChI=1S/C13H8OS/c14-8-10-7-12-11-4-2-1-3-9(11)5-6-13(12)15-10/h1-8H
InChIKeyGGMRKQSZCFOHHY-UHFFFAOYSA-N
MW212.27 g/mol
LogP3.87
Rot. Bonds1

About benzo[e][1]benzothiole-2-carbaldehyde

benzo[e][1]benzothiole-2-carbaldehyde (PubChem CID 13128317) has the molecular formula C13H8OS and a molecular weight of 212.27 g/mol. Its IUPAC name is benzo[e][1]benzothiole-2-carbaldehyde.

Molecular Properties

Compound Namebenzo[e][1]benzothiole-2-carbaldehyde
PubChem CID13128317
Molecular FormulaC13H8OS
Molecular Weight212.27 g/mol
Exact Mass212.03
IUPAC Namebenzo[e][1]benzothiole-2-carbaldehyde
SMILESO=Cc1cc2c(ccc3ccccc32)s1
InChIInChI=1S/C13H8OS/c14-8-10-7-12-11-4-2-1-3-9(11)5-6-13(12)15-10/h1-8H
InChIKeyGGMRKQSZCFOHHY-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[e][1]benzothiole-2-carbaldehyde?
The IUPAC name of benzo[e][1]benzothiole-2-carbaldehyde (CID 13128317) is benzo[e][1]benzothiole-2-carbaldehyde.
What is the SMILES notation for benzo[e][1]benzothiole-2-carbaldehyde?
The canonical SMILES for benzo[e][1]benzothiole-2-carbaldehyde is O=Cc1cc2c(ccc3ccccc32)s1.
What is the InChIKey of benzo[e][1]benzothiole-2-carbaldehyde?
The InChIKey is GGMRKQSZCFOHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS/c14-8-10-7-12-11-4-2-1-3-9(11)5-6-13(12)15-10/h1-8H.
What are the key properties of benzo[e][1]benzothiole-2-carbaldehyde?
benzo[e][1]benzothiole-2-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[e][1]benzothiole-2-carbaldehyde is sourced from PubChem (CID 13128317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).