5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde

C7H6OS — CID 87323024

IUPAC5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=CC(=S)C1
InChIInChI=1S/C7H6OS/c8-5-6-2-1-3-7(9)4-6/h1-3,5H,4H2
InChIKeyPBYLJSVUTOWKNX-UHFFFAOYSA-N
MW138.19 g/mol
LogP1.44
Rot. Bonds1

About 5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde

5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 87323024) has the molecular formula C7H6OS and a molecular weight of 138.19 g/mol. Its IUPAC name is 5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
PubChem CID87323024
Molecular FormulaC7H6OS
Molecular Weight138.19 g/mol
Exact Mass138.01
IUPAC Name5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=CC(=S)C1
InChIInChI=1S/C7H6OS/c8-5-6-2-1-3-7(9)4-6/h1-3,5H,4H2
InChIKeyPBYLJSVUTOWKNX-UHFFFAOYSA-N
XLogP1.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde (CID 87323024) is 5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=CC(=S)C1.
What is the InChIKey of 5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is PBYLJSVUTOWKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6OS/c8-5-6-2-1-3-7(9)4-6/h1-3,5H,4H2.
What are the key properties of 5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde?
5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 138.19 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidenecyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 87323024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).