2,4,5-trifluorocyclohexane-1-thiol

C6H9F3S — CID 146493403

IUPAC2,4,5-trifluorocyclohexane-1-thiol
SMILESFC1CC(F)C(S)CC1F
InChIInChI=1S/C6H9F3S/c7-3-1-5(9)6(10)2-4(3)8/h3-6,10H,1-2H2
InChIKeyAVZXMCJSVXXLNN-UHFFFAOYSA-N
MW170.20 g/mol
LogP2.09
Rot. Bonds

About 2,4,5-trifluorocyclohexane-1-thiol

2,4,5-trifluorocyclohexane-1-thiol (PubChem CID 146493403) has the molecular formula C6H9F3S and a molecular weight of 170.20 g/mol. Its IUPAC name is 2,4,5-trifluorocyclohexane-1-thiol.

Molecular Properties

Compound Name2,4,5-trifluorocyclohexane-1-thiol
PubChem CID146493403
Molecular FormulaC6H9F3S
Molecular Weight170.20 g/mol
Exact Mass170.04
IUPAC Name2,4,5-trifluorocyclohexane-1-thiol
SMILESFC1CC(F)C(S)CC1F
InChIInChI=1S/C6H9F3S/c7-3-1-5(9)6(10)2-4(3)8/h3-6,10H,1-2H2
InChIKeyAVZXMCJSVXXLNN-UHFFFAOYSA-N
XLogP2.09
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 52.09
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

cycloheptane-1,2,3,5,6-pentathiol
CID 141240027
cis-(1S,2R)-2-fluorocyclohexane-1-thiol
CID 160810727
2-fluorocyclopropan-1-amine
CID 10197614
2-methylcyclopropane-1-thiol
CID 123630782
CID 175569832
CID 175569832
(1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol
CID 98091771
(3,4-difluorocyclopentyl)methanol
CID 72541725
3,4-difluorocyclopentane-1-carbaldehyde
CID 140541377
4-ethyl-1,2-difluorocyclopentane
CID 76762029
1,5-ditert-butyl-2,4-difluorocyclohexane
CID 166036476
(4R)-1,2-difluoro-4-methylcyclohexane
CID 89362565
(1S,3S,4R)-3,4-difluorocyclohexan-1-amine
CID 105427836

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluorocyclohexane-1-thiol?
The IUPAC name of 2,4,5-trifluorocyclohexane-1-thiol (CID 146493403) is 2,4,5-trifluorocyclohexane-1-thiol.
What is the SMILES notation for 2,4,5-trifluorocyclohexane-1-thiol?
The canonical SMILES for 2,4,5-trifluorocyclohexane-1-thiol is FC1CC(F)C(S)CC1F.
What is the InChIKey of 2,4,5-trifluorocyclohexane-1-thiol?
The InChIKey is AVZXMCJSVXXLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3S/c7-3-1-5(9)6(10)2-4(3)8/h3-6,10H,1-2H2.
What are the key properties of 2,4,5-trifluorocyclohexane-1-thiol?
2,4,5-trifluorocyclohexane-1-thiol has a molecular weight of 170.20 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluorocyclohexane-1-thiol is sourced from PubChem (CID 146493403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).