4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane

C8H10F6OS2 — CID 167155400

IUPAC4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane
SMILESCOC1C(C)(C)SSC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F6OS2/c1-5(2)4(15-3)6(17-16-5,7(9,10)11)8(12,13)14/h4H,1-3H3
InChIKeyVBBJQWRSKHGOJP-UHFFFAOYSA-N
MW300.29 g/mol
LogP4.04
Rot. Bonds1

About 4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane

4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane (PubChem CID 167155400) has the molecular formula C8H10F6OS2 and a molecular weight of 300.29 g/mol. Its IUPAC name is 4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane.

Molecular Properties

Compound Name4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane
PubChem CID167155400
Molecular FormulaC8H10F6OS2
Molecular Weight300.29 g/mol
Exact Mass300.01
IUPAC Name4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane
SMILESCOC1C(C)(C)SSC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H10F6OS2/c1-5(2)4(15-3)6(17-16-5,7(9,10)11)8(12,13)14/h4H,1-3H3
InChIKeyVBBJQWRSKHGOJP-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
ethane;3,3,5,5-tetramethyldithiolan-4-ol
CID 164565295
3-propyl-2,2-bis(trifluoromethyl)thiirane
CID 154348560
(5R)-3,3-dimethyl-5-(trifluoromethyl)dithiolane
CID 170710567
2-methoxy-1,1,3,3-tetramethylcyclobutane
CID 163267922
3-methoxy-3-methyl-4-(trifluoromethyl)cyclobutene
CID 167158583
3,3-bis(trifluoromethyl)dithiane-4,5-diol
CID 164565413
ethane;5-(4-fluorophenyl)-4-methoxy-3,3-dimethyldithiolane
CID 164565367
methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate
CID 175669281
2,2-dimethyl-3-[2-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 81415007
4,5-difluoro-4,5-dimethyl-2-(trifluoromethyl)-1,3-dioxolane
CID 170230565
1-methoxy-3-(trifluoromethyl)spiro[3.3]heptan-3-ol
CID 130697809

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane?
The IUPAC name of 4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane (CID 167155400) is 4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane.
What is the SMILES notation for 4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane?
The canonical SMILES for 4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane is COC1C(C)(C)SSC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane?
The InChIKey is VBBJQWRSKHGOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F6OS2/c1-5(2)4(15-3)6(17-16-5,7(9,10)11)8(12,13)14/h4H,1-3H3.
What are the key properties of 4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane?
4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane has a molecular weight of 300.29 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane is sourced from PubChem (CID 167155400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).