3,3-bis(trifluoromethyl)dithiane-4,5-diol

C6H6F6O2S2 — CID 164565413

IUPAC3,3-bis(trifluoromethyl)dithiane-4,5-diol
SMILESOC1CSSC(C(F)(F)F)(C(F)(F)F)C1O
InChIInChI=1S/C6H6F6O2S2/c7-5(8,9)4(6(10,11)12)3(14)2(13)1-15-16-4/h2-3,13-14H,1H2
InChIKeyOSMQPUIWDOBBLY-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.97
Rot. Bonds

About 3,3-bis(trifluoromethyl)dithiane-4,5-diol

3,3-bis(trifluoromethyl)dithiane-4,5-diol (PubChem CID 164565413) has the molecular formula C6H6F6O2S2 and a molecular weight of 288.23 g/mol. Its IUPAC name is 3,3-bis(trifluoromethyl)dithiane-4,5-diol.

Molecular Properties

Compound Name3,3-bis(trifluoromethyl)dithiane-4,5-diol
PubChem CID164565413
Molecular FormulaC6H6F6O2S2
Molecular Weight288.23 g/mol
Exact Mass287.97
IUPAC Name3,3-bis(trifluoromethyl)dithiane-4,5-diol
SMILESOC1CSSC(C(F)(F)F)(C(F)(F)F)C1O
InChIInChI=1S/C6H6F6O2S2/c7-5(8,9)4(6(10,11)12)3(14)2(13)1-15-16-4/h2-3,13-14H,1H2
InChIKeyOSMQPUIWDOBBLY-UHFFFAOYSA-N
XLogP1.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2,2-bis(trifluoromethyl)thiirane
CID 154309081
1-(trifluoromethyl)-2,3-dithiabicyclo[2.2.1]heptan-7-ol
CID 167155421
4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane
CID 167155400
2,2,2-trifluoro-N-[(3S,4R)-2,2,6,6-tetramethyl-3-[(2,2,2-trifluoroacetyl)amino]piperidin-1-ium-4-yl]acetamide
CID 6968358
1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol
CID 102163953
(2S,3S,4R)-3,4-dihydroxy-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 102038622
1,2,3,4-tetrakis(trifluoromethyl)bicyclo[2.2.1]hept-2-en-7-ol
CID 88652943
4-(2,2-difluoro-2-phenylethyl)thiolan-3-ol
CID 116790329
3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one
CID 102249108
(5R)-3,3-dimethyl-5-(trifluoromethyl)dithiolane
CID 170710567
3-propyl-2,2-bis(trifluoromethyl)thiirane
CID 154348560
bis[2,3,4,5,6-pentafluoro-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanone
CID 141331157

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(trifluoromethyl)dithiane-4,5-diol?
The IUPAC name of 3,3-bis(trifluoromethyl)dithiane-4,5-diol (CID 164565413) is 3,3-bis(trifluoromethyl)dithiane-4,5-diol.
What is the SMILES notation for 3,3-bis(trifluoromethyl)dithiane-4,5-diol?
The canonical SMILES for 3,3-bis(trifluoromethyl)dithiane-4,5-diol is OC1CSSC(C(F)(F)F)(C(F)(F)F)C1O.
What is the InChIKey of 3,3-bis(trifluoromethyl)dithiane-4,5-diol?
The InChIKey is OSMQPUIWDOBBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O2S2/c7-5(8,9)4(6(10,11)12)3(14)2(13)1-15-16-4/h2-3,13-14H,1H2.
What are the key properties of 3,3-bis(trifluoromethyl)dithiane-4,5-diol?
3,3-bis(trifluoromethyl)dithiane-4,5-diol has a molecular weight of 288.23 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(trifluoromethyl)dithiane-4,5-diol is sourced from PubChem (CID 164565413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).