3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione

C6H2F4S — CID 173398000

IUPAC3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione
SMILESFC1=CC(=S)C(F)C(F)=C1F
InChIInChI=1S/C6H2F4S/c7-2-1-3(11)5(9)6(10)4(2)8/h1,5H
InChIKeyOTAZATYVNRGYGJ-UHFFFAOYSA-N
MW182.14 g/mol
LogP2.71
Rot. Bonds

About 3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione

3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione (PubChem CID 173398000) has the molecular formula C6H2F4S and a molecular weight of 182.14 g/mol. Its IUPAC name is 3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione
PubChem CID173398000
Molecular FormulaC6H2F4S
Molecular Weight182.14 g/mol
Exact Mass181.98
IUPAC Name3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione
SMILESFC1=CC(=S)C(F)C(F)=C1F
InChIInChI=1S/C6H2F4S/c7-2-1-3(11)5(9)6(10)4(2)8/h1,5H
InChIKeyOTAZATYVNRGYGJ-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione?
The IUPAC name of 3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione (CID 173398000) is 3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione?
The canonical SMILES for 3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione is FC1=CC(=S)C(F)C(F)=C1F.
What is the InChIKey of 3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione?
The InChIKey is OTAZATYVNRGYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F4S/c7-2-1-3(11)5(9)6(10)4(2)8/h1,5H.
What are the key properties of 3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione?
3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione has a molecular weight of 182.14 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrafluorocyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 173398000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).