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

C6H3F5S — CID 21260417

IUPAC2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-thiol
SMILESFC1=C(F)C(F)C(F)C(S)=C1F
InChIInChI=1S/C6H3F5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h2,4,12H
InChIKeyIOYRXSFWNKUXIM-UHFFFAOYSA-N
MW202.15 g/mol
LogP2.94
Rot. Bonds

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

2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-thiol (PubChem CID 21260417) has the molecular formula C6H3F5S and a molecular weight of 202.15 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-thiol
PubChem CID21260417
Molecular FormulaC6H3F5S
Molecular Weight202.15 g/mol
Exact Mass201.99
IUPAC Name2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-thiol
SMILESFC1=C(F)C(F)C(F)C(S)=C1F
InChIInChI=1S/C6H3F5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h2,4,12H
InChIKeyIOYRXSFWNKUXIM-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

2,3,4,5,6-Pentafluorocyclohexa-2,4-diene-1-thione
CID 23200959
2,3,4,5,6-Pentafluoro-1-methylcyclohexa-2,4-diene-1-thiol
CID 88491157
2,3,4,5,6-Pentafluorocyclohexa-2,4-diene-1-thiol
CID 126713549
3,4,5,6-Tetrafluorocyclohexa-2,4-diene-1-thione
CID 173398000
2,6-Difluorocyclohexa-1,5-diene-1-thiol
CID 143945188
3,6-Difluorocyclohexa-1,5-diene-1-thiol
CID 144212389
3,3,4,5,6-Pentafluorocyclohexa-1,5-diene-1-thiol
CID 161489781

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-thiol?
The IUPAC name of 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-thiol (CID 21260417) is 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-thiol is FC1=C(F)C(F)C(F)C(S)=C1F.
What is the InChIKey of 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-thiol?
The InChIKey is IOYRXSFWNKUXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h2,4,12H.
What are the key properties of 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-thiol?
2,3,4,5,6-pentafluorocyclohexa-1,3-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 2,3,4,5,6-pentafluorocyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 21260417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).