4-fluorocyclohexa-1,5-diene-1-carbothialdehyde

C7H7FS — CID 89330132

IUPAC4-fluorocyclohexa-1,5-diene-1-carbothialdehyde
SMILESFC1C=CC(C=S)=CC1
InChIInChI=1S/C7H7FS/c8-7-3-1-6(5-9)2-4-7/h1-3,5,7H,4H2
InChIKeyPGUZYILLOJTHQP-UHFFFAOYSA-N
MW142.20 g/mol
LogP2.21
Rot. Bonds1

About 4-fluorocyclohexa-1,5-diene-1-carbothialdehyde

4-fluorocyclohexa-1,5-diene-1-carbothialdehyde (PubChem CID 89330132) has the molecular formula C7H7FS and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-fluorocyclohexa-1,5-diene-1-carbothialdehyde.

Molecular Properties

Compound Name4-fluorocyclohexa-1,5-diene-1-carbothialdehyde
PubChem CID89330132
Molecular FormulaC7H7FS
Molecular Weight142.20 g/mol
Exact Mass142.03
IUPAC Name4-fluorocyclohexa-1,5-diene-1-carbothialdehyde
SMILESFC1C=CC(C=S)=CC1
InChIInChI=1S/C7H7FS/c8-7-3-1-6(5-9)2-4-7/h1-3,5,7H,4H2
InChIKeyPGUZYILLOJTHQP-UHFFFAOYSA-N
XLogP2.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-fluorocyclohexa-1,5-diene-1-carbothialdehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluorocyclohexa-1,5-diene-1-carbothialdehyde?
The IUPAC name of 4-fluorocyclohexa-1,5-diene-1-carbothialdehyde (CID 89330132) is 4-fluorocyclohexa-1,5-diene-1-carbothialdehyde.
What is the SMILES notation for 4-fluorocyclohexa-1,5-diene-1-carbothialdehyde?
The canonical SMILES for 4-fluorocyclohexa-1,5-diene-1-carbothialdehyde is FC1C=CC(C=S)=CC1.
What is the InChIKey of 4-fluorocyclohexa-1,5-diene-1-carbothialdehyde?
The InChIKey is PGUZYILLOJTHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FS/c8-7-3-1-6(5-9)2-4-7/h1-3,5,7H,4H2.
What are the key properties of 4-fluorocyclohexa-1,5-diene-1-carbothialdehyde?
4-fluorocyclohexa-1,5-diene-1-carbothialdehyde has a molecular weight of 142.20 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorocyclohexa-1,5-diene-1-carbothialdehyde is sourced from PubChem (CID 89330132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).