6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde

C7H8OS — CID 90143238

IUPAC6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=CC1S
InChIInChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-7,9H
InChIKeyATHUEPSOAMSKPC-UHFFFAOYSA-N
MW140.21 g/mol
LogP1.23
Rot. Bonds1

About 6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde

6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 90143238) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is 6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID90143238
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=CC=CC1S
InChIInChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-7,9H
InChIKeyATHUEPSOAMSKPC-UHFFFAOYSA-N
XLogP1.23
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 51.23
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 6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde (CID 90143238) is 6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde is O=CC1C=CC=CC1S.
What is the InChIKey of 6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is ATHUEPSOAMSKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c8-5-6-3-1-2-4-7(6)9/h1-7,9H.
What are the key properties of 6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde?
6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 140.21 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 90143238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).