1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol

C6H7F3OS2 — CID 167155421

IUPAC1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol
SMILESOC1C2CCC1(C(F)(F)F)SS2
InChIInChI=1S/C6H7F3OS2/c7-6(8,9)5-2-1-3(4(5)10)11-12-5/h3-4,10H,1-2H2
InChIKeyQIESROOLUQTLBB-UHFFFAOYSA-N
MW216.25 g/mol
LogP2.21
Rot. Bonds

About 1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol

1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol (PubChem CID 167155421) has the molecular formula C6H7F3OS2 and a molecular weight of 216.25 g/mol. Its IUPAC name is 1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol
PubChem CID167155421
Molecular FormulaC6H7F3OS2
Molecular Weight216.25 g/mol
Exact Mass215.99
IUPAC Name1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol
SMILESOC1C2CCC1(C(F)(F)F)SS2
InChIInChI=1S/C6H7F3OS2/c7-6(8,9)5-2-1-3(4(5)10)11-12-5/h3-4,10H,1-2H2
InChIKeyQIESROOLUQTLBB-UHFFFAOYSA-N
XLogP2.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis(trifluoromethyl)dithiane-4,5-diol
CID 164565413
cis-(1R,2R)-2-amino-1-(trifluoromethyl)cyclobutan-1-ol
CID 95241014
4-[1-(trifluoromethyl)cyclopropyl]cyclohexan-1-ol
CID 155319982
1,2,3,4-tetrakis(trifluoromethyl)bicyclo[2.2.1]hept-2-en-7-ol
CID 88652943
2-(trifluoromethyl)-7-azabicyclo[2.2.1]heptan-2-ol;hydrochloride
CID 153386687
4-amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride
CID 86775367
3-hydroxy-3-(trifluoromethyl)cyclopentane-1-carboxylic acid
CID 83915930
4-[[(2S)-1-hydroxypropan-2-yl]amino]-1-(trifluoromethyl)cyclohexan-1-ol
CID 103788987
trans-(1R,6R)-6-amino-2,2-difluorocyclohexan-1-ol
CID 124565378
(5R)-3,3-dimethyl-5-(trifluoromethyl)dithiolane
CID 170710567
4-(propan-2-ylamino)-1-(trifluoromethyl)cyclohexan-1-ol
CID 115705446
(1R,2S,5S,6R)-9-thiabicyclo[3.3.1]nonane-2,6-diol
CID 98538775

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of 1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol (CID 167155421) is 1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for 1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for 1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol is OC1C2CCC1(C(F)(F)F)SS2.
What is the InChIKey of 1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol?
The InChIKey is QIESROOLUQTLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3OS2/c7-6(8,9)5-2-1-3(4(5)10)11-12-5/h3-4,10H,1-2H2.
What are the key properties of 1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol?
1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol has a molecular weight of 216.25 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 167155421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).