3-methyl-2,2-bis(trifluoromethyl)thiirane

C5H4F6S — CID 154309081

IUPAC3-methyl-2,2-bis(trifluoromethyl)thiirane
SMILESCC1SC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6S/c1-2-3(12-2,4(6,7)8)5(9,10)11/h2H,1H3
InChIKeyUDYYQKHZQNZPBI-UHFFFAOYSA-N
MW210.14 g/mol
LogP2.99
Rot. Bonds

About 3-methyl-2,2-bis(trifluoromethyl)thiirane

3-methyl-2,2-bis(trifluoromethyl)thiirane (PubChem CID 154309081) has the molecular formula C5H4F6S and a molecular weight of 210.14 g/mol. Its IUPAC name is 3-methyl-2,2-bis(trifluoromethyl)thiirane.

Molecular Properties

Compound Name3-methyl-2,2-bis(trifluoromethyl)thiirane
PubChem CID154309081
Molecular FormulaC5H4F6S
Molecular Weight210.14 g/mol
Exact Mass209.99
IUPAC Name3-methyl-2,2-bis(trifluoromethyl)thiirane
SMILESCC1SC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6S/c1-2-3(12-2,4(6,7)8)5(9,10)11/h2H,1H3
InChIKeyUDYYQKHZQNZPBI-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-propyl-2,2-bis(trifluoromethyl)thiirane
CID 154348560
4-methoxy-3,3-dimethyl-5,5-bis(trifluoromethyl)dithiolane
CID 167155400
2,2,3,4,4,5-hexafluoro-3-(trifluoromethyl)thiolane
CID 87128764
2,2,3,5-tetrafluoro-3-(trifluoromethyl)thiolane
CID 87128815
2,3-dimethyl-1-propan-2-yl-1-(trifluoromethyl)cyclopropane
CID 121274055
3,3-bis(trifluoromethyl)dithiane-4,5-diol
CID 164565413
1-methyl-2-(trifluoromethyl)cyclopropane
CID 19768867
3,5-dimethyl-1-(trifluoromethyl)cyclohexan-1-ol
CID 64737726
(2R)-1,2-dimethyl-3-(trifluoromethyl)bicyclo[1.1.1]pentane
CID 154974176
1,2,3-trimethyl-1,3-bis(trifluoromethyl)cyclohexane
CID 159041673
2-deuterio-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 175992393
2,6-dimethyl-1-(trifluoromethyl)cyclohexan-1-amine
CID 63897712

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,2-bis(trifluoromethyl)thiirane?
The IUPAC name of 3-methyl-2,2-bis(trifluoromethyl)thiirane (CID 154309081) is 3-methyl-2,2-bis(trifluoromethyl)thiirane.
What is the SMILES notation for 3-methyl-2,2-bis(trifluoromethyl)thiirane?
The canonical SMILES for 3-methyl-2,2-bis(trifluoromethyl)thiirane is CC1SC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-methyl-2,2-bis(trifluoromethyl)thiirane?
The InChIKey is UDYYQKHZQNZPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F6S/c1-2-3(12-2,4(6,7)8)5(9,10)11/h2H,1H3.
What are the key properties of 3-methyl-2,2-bis(trifluoromethyl)thiirane?
3-methyl-2,2-bis(trifluoromethyl)thiirane has a molecular weight of 210.14 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,2-bis(trifluoromethyl)thiirane is sourced from PubChem (CID 154309081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).