7-fluorocyclohepta-1,3,6-triene-1-thiol

C7H7FS — CID 142855774

IUPAC7-fluorocyclohepta-1,3,6-triene-1-thiol
SMILESFC1=CCC=CC=C1S
InChIInChI=1S/C7H7FS/c8-6-4-2-1-3-5-7(6)9/h1,3-5,9H,2H2
InChIKeyDWVLFMQVPUOBOY-UHFFFAOYSA-N
MW142.20 g/mol
LogP2.61
Rot. Bonds

About 7-fluorocyclohepta-1,3,6-triene-1-thiol

7-fluorocyclohepta-1,3,6-triene-1-thiol (PubChem CID 142855774) has the molecular formula C7H7FS and a molecular weight of 142.20 g/mol. Its IUPAC name is 7-fluorocyclohepta-1,3,6-triene-1-thiol.

Molecular Properties

Compound Name7-fluorocyclohepta-1,3,6-triene-1-thiol
PubChem CID142855774
Molecular FormulaC7H7FS
Molecular Weight142.20 g/mol
Exact Mass142.03
IUPAC Name7-fluorocyclohepta-1,3,6-triene-1-thiol
SMILESFC1=CCC=CC=C1S
InChIInChI=1S/C7H7FS/c8-6-4-2-1-3-5-7(6)9/h1,3-5,9H,2H2
InChIKeyDWVLFMQVPUOBOY-UHFFFAOYSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluorocyclohepta-1,3,6-triene-1-thiol?
The IUPAC name of 7-fluorocyclohepta-1,3,6-triene-1-thiol (CID 142855774) is 7-fluorocyclohepta-1,3,6-triene-1-thiol.
What is the SMILES notation for 7-fluorocyclohepta-1,3,6-triene-1-thiol?
The canonical SMILES for 7-fluorocyclohepta-1,3,6-triene-1-thiol is FC1=CCC=CC=C1S.
What is the InChIKey of 7-fluorocyclohepta-1,3,6-triene-1-thiol?
The InChIKey is DWVLFMQVPUOBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FS/c8-6-4-2-1-3-5-7(6)9/h1,3-5,9H,2H2.
What are the key properties of 7-fluorocyclohepta-1,3,6-triene-1-thiol?
7-fluorocyclohepta-1,3,6-triene-1-thiol has a molecular weight of 142.20 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluorocyclohepta-1,3,6-triene-1-thiol is sourced from PubChem (CID 142855774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).