3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol

C6H3F5S — CID 161489781

IUPAC3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol
SMILESFC1=C(F)C(F)C(F)(F)C=C1S
InChIInChI=1S/C6H3F5S/c7-3-2(12)1-6(10,11)5(9)4(3)8/h1,5,12H
InChIKeyUDDNXOAOJHYYEY-UHFFFAOYSA-N
MW202.15 g/mol
LogP2.94
Rot. Bonds

About 3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol

3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol (PubChem CID 161489781) has the molecular formula C6H3F5S and a molecular weight of 202.15 g/mol. Its IUPAC name is 3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol.

Molecular Properties

Compound Name3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol
PubChem CID161489781
Molecular FormulaC6H3F5S
Molecular Weight202.15 g/mol
Exact Mass201.99
IUPAC Name3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol
SMILESFC1=C(F)C(F)C(F)(F)C=C1S
InChIInChI=1S/C6H3F5S/c7-3-2(12)1-6(10,11)5(9)4(3)8/h1,5,12H
InChIKeyUDDNXOAOJHYYEY-UHFFFAOYSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.15
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,6-Bis(pentafluoroethyl)-1,2-dithiin
CID 10861103
2,3,4,5,6-Pentafluorocyclohexa-1,3-diene-1-thiol
CID 21260417
1,2,3,5,6,6-Hexafluorocyclohexa-1,3-diene
CID 54565847
6-Fluorocyclohexa-1,5-diene-1-thiol
CID 118057075
2,3,4,5,7-Pentafluorocyclohepta-1,3,5-triene-1-thiol
CID 138649050
6-(Trifluoromethyl)cyclohexa-1,5-diene-1-thiol
CID 144800511
4,4-Difluorocyclohexa-1,5-diene-1-thiol
CID 157648996
3,4,5-Trifluorocyclohexa-1,3-diene-1-thiol
CID 163763310
3,4-Difluorocyclohexa-1,3-diene-1-thiol
CID 164097410
3,4,5,6-Tetrafluorocyclohexa-2,4-diene-1-thione
CID 173398000
1,2,3,5,5,6,6-Heptafluorocyclohexa-1,3-diene
CID 12722397
1,2,4,5,5,6,6-Heptafluorocyclohexa-1,3-diene
CID 12722398

Frequently Asked Questions

What is the IUPAC name of 3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol?
The IUPAC name of 3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol (CID 161489781) is 3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol.
What is the SMILES notation for 3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol?
The canonical SMILES for 3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol is FC1=C(F)C(F)C(F)(F)C=C1S.
What is the InChIKey of 3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol?
The InChIKey is UDDNXOAOJHYYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5S/c7-3-2(12)1-6(10,11)5(9)4(3)8/h1,5,12H.
What are the key properties of 3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol?
3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol has a molecular weight of 202.15 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5,6-pentafluorocyclohexa-1,5-diene-1-thiol is sourced from PubChem (CID 161489781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).