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

C6HF5S — CID 23200959

IUPAC2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione
SMILESFC1=C(F)C(F)=C(F)C(F)C1=S
InChIInChI=1S/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h4H
InChIKeyVLPRQBKTSDVJLT-UHFFFAOYSA-N
MW200.13 g/mol
LogP3.01
Rot. Bonds

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

2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione (PubChem CID 23200959) has the molecular formula C6HF5S and a molecular weight of 200.13 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione
PubChem CID23200959
Molecular FormulaC6HF5S
Molecular Weight200.13 g/mol
Exact Mass199.97
IUPAC Name2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione
SMILESFC1=C(F)C(F)=C(F)C(F)C1=S
InChIInChI=1S/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h4H
InChIKeyVLPRQBKTSDVJLT-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.13
LogP ≤ 53.01
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 2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione?
The IUPAC name of 2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione (CID 23200959) is 2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione is FC1=C(F)C(F)=C(F)C(F)C1=S.
What is the InChIKey of 2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione?
The InChIKey is VLPRQBKTSDVJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h4H.
What are the key properties of 2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione?
2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione has a molecular weight of 200.13 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorocyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 23200959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).