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

C7H8F6S — CID 154348560

IUPAC3-propyl-2,2-bis(trifluoromethyl)thiirane
SMILESCCCC1SC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6S/c1-2-3-4-5(14-4,6(8,9)10)7(11,12)13/h4H,2-3H2,1H3
InChIKeyVBRCYNFYUILXLX-UHFFFAOYSA-N
MW238.20 g/mol
LogP3.77
Rot. Bonds2

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

3-propyl-2,2-bis(trifluoromethyl)thiirane (PubChem CID 154348560) has the molecular formula C7H8F6S and a molecular weight of 238.20 g/mol. Its IUPAC name is 3-propyl-2,2-bis(trifluoromethyl)thiirane.

Molecular Properties

Compound Name3-propyl-2,2-bis(trifluoromethyl)thiirane
PubChem CID154348560
Molecular FormulaC7H8F6S
Molecular Weight238.20 g/mol
Exact Mass238.03
IUPAC Name3-propyl-2,2-bis(trifluoromethyl)thiirane
SMILESCCCC1SC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H8F6S/c1-2-3-4-5(14-4,6(8,9)10)7(11,12)13/h4H,2-3H2,1H3
InChIKeyVBRCYNFYUILXLX-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 53.77
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-methyl-2,2-bis(trifluoromethyl)thiirane
CID 154309081
2,2-difluoro-5-[2-(4-propylcyclohexyl)ethyl]-1,3-dioxane
CID 59875976
1-propyl-3,5-bis(3,3,3-trifluoropropyl)cyclohexane
CID 163290396
1-(1,1-difluoroethyl)-2-propylcyclopropane
CID 90058310
(4R,5R)-4-butyl-5-ethyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
CID 22213957
1-ethyl-2,2-difluoro-3,3-dimethyl-1-(trifluoromethyl)cyclopropane
CID 121274032
1-pentyl-4-(4-propylcyclohexyl)-1-(trifluoromethyl)cyclohexane
CID 19819398
1-fluoro-2-propyl-1-(1,1,1-trifluoro-2-methylbutan-2-yl)cyclopropane
CID 166923633
butane;trichloro(fluoro)methane
CID 159264115
4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid
CID 113327536
1-propyl-4-[4-(2,2,2-trifluoroethyl)cyclohexyl]cyclohexane
CID 11173805
propyl(trifluoromethyl)phosphane
CID 21096795

Frequently Asked Questions

What is the IUPAC name of 3-propyl-2,2-bis(trifluoromethyl)thiirane?
The IUPAC name of 3-propyl-2,2-bis(trifluoromethyl)thiirane (CID 154348560) is 3-propyl-2,2-bis(trifluoromethyl)thiirane.
What is the SMILES notation for 3-propyl-2,2-bis(trifluoromethyl)thiirane?
The canonical SMILES for 3-propyl-2,2-bis(trifluoromethyl)thiirane is CCCC1SC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-propyl-2,2-bis(trifluoromethyl)thiirane?
The InChIKey is VBRCYNFYUILXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F6S/c1-2-3-4-5(14-4,6(8,9)10)7(11,12)13/h4H,2-3H2,1H3.
What are the key properties of 3-propyl-2,2-bis(trifluoromethyl)thiirane?
3-propyl-2,2-bis(trifluoromethyl)thiirane has a molecular weight of 238.20 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2,2-bis(trifluoromethyl)thiirane is sourced from PubChem (CID 154348560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).