1,2,2,3,3-pentafluorocyclohexane-1-thiol

C6H7F5S — CID 88718360

IUPAC1,2,2,3,3-pentafluorocyclohexane-1-thiol
SMILESFC1(F)CCCC(F)(S)C1(F)F
InChIInChI=1S/C6H7F5S/c7-4(8)2-1-3-5(9,12)6(4,10)11/h12H,1-3H2
InChIKeyJSZSDZJPECORSZ-UHFFFAOYSA-N
MW206.18 g/mol
LogP3.04
Rot. Bonds

About 1,2,2,3,3-pentafluorocyclohexane-1-thiol

1,2,2,3,3-pentafluorocyclohexane-1-thiol (PubChem CID 88718360) has the molecular formula C6H7F5S and a molecular weight of 206.18 g/mol. Its IUPAC name is 1,2,2,3,3-pentafluorocyclohexane-1-thiol.

Molecular Properties

Compound Name1,2,2,3,3-pentafluorocyclohexane-1-thiol
PubChem CID88718360
Molecular FormulaC6H7F5S
Molecular Weight206.18 g/mol
Exact Mass206.02
IUPAC Name1,2,2,3,3-pentafluorocyclohexane-1-thiol
SMILESFC1(F)CCCC(F)(S)C1(F)F
InChIInChI=1S/C6H7F5S/c7-4(8)2-1-3-5(9,12)6(4,10)11/h12H,1-3H2
InChIKeyJSZSDZJPECORSZ-UHFFFAOYSA-N
XLogP3.04
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Nonafluoro-1-hexanethiol
CID 140806510
2,3,4,5,6-Pentafluorocyclohexane-1-thiol
CID 5246782
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexane-1-thiol
CID 17888036
1,2,2,3,3,4,4,5,5,6,6-Undecafluorocyclohexane-1-thiol
CID 87424981
1,1,3,3,4,4,5,5,6,6,6-Undecafluorohexane-1-thiol
CID 87800891
1,1,2,2,3,4,5,6,6-Nonafluorohexane-1-thiol
CID 146526198
1,1,5,5,5-Pentafluoropentane-1-thiol
CID 161295083
1,2-Difluorocyclohexane-1-thiol
CID 173270258
1,1,2,2,3,3,4-Heptafluorohexane-1-thiol
CID 173393851
2,2,3,3,4,4,5,5,6,6-Decafluorocyclohexane-1-thiol
CID 174308304
1,1,2,2,3,3,4,4,5,7,7,7-Dodecafluoroheptane-1-thiol
CID 175035581
1,1,2,2,3,3,4,4,5,6,7,7-Dodecafluoroheptane-1-thiol
CID 175037264

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3-pentafluorocyclohexane-1-thiol?
The IUPAC name of 1,2,2,3,3-pentafluorocyclohexane-1-thiol (CID 88718360) is 1,2,2,3,3-pentafluorocyclohexane-1-thiol.
What is the SMILES notation for 1,2,2,3,3-pentafluorocyclohexane-1-thiol?
The canonical SMILES for 1,2,2,3,3-pentafluorocyclohexane-1-thiol is FC1(F)CCCC(F)(S)C1(F)F.
What is the InChIKey of 1,2,2,3,3-pentafluorocyclohexane-1-thiol?
The InChIKey is JSZSDZJPECORSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F5S/c7-4(8)2-1-3-5(9,12)6(4,10)11/h12H,1-3H2.
What are the key properties of 1,2,2,3,3-pentafluorocyclohexane-1-thiol?
1,2,2,3,3-pentafluorocyclohexane-1-thiol has a molecular weight of 206.18 g/mol, XLogP of 3.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3-pentafluorocyclohexane-1-thiol is sourced from PubChem (CID 88718360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).