1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine

C9H15F4NS — CID 101034100

IUPAC1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine
SMILESCSC(C(F)CN1CCCC1)C(F)(F)F
InChIInChI=1S/C9H15F4NS/c1-15-8(9(11,12)13)7(10)6-14-4-2-3-5-14/h7-8H,2-6H2,1H3
InChIKeyRGSYTKCANKXZAR-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.71
Rot. Bonds4

About 1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine

1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine (PubChem CID 101034100) has the molecular formula C9H15F4NS and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine.

Molecular Properties

Compound Name1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine
PubChem CID101034100
Molecular FormulaC9H15F4NS
Molecular Weight245.28 g/mol
Exact Mass245.09
IUPAC Name1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine
SMILESCSC(C(F)CN1CCCC1)C(F)(F)F
InChIInChI=1S/C9H15F4NS/c1-15-8(9(11,12)13)7(10)6-14-4-2-3-5-14/h7-8H,2-6H2,1H3
InChIKeyRGSYTKCANKXZAR-UHFFFAOYSA-N
XLogP2.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-Trifluoro-1-(1-pyrrolidinylmethyl)ethyl thiocyanate
CID 4070154
3,3-Difluoro-1-(1-methylsulfanylethyl)pyrrolidine
CID 123477880
4-Fluoro-1-methyl-2-methylsulfanylpyrrolidine
CID 123744060
(3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine
CID 134476899
3,4-Difluoro-1-(2-methyl-1-methylsulfanylpropan-2-yl)pyrrolidine
CID 146244501
3,3-Difluoro-1-(2-methylsulfanylpropan-2-yl)pyrrolidine
CID 146621230
(2S)-4,4-difluoro-1-methyl-2-(methylsulfanylmethyl)pyrrolidine
CID 156141652
[(2S)-1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl] thiocyanate
CID 40457532
[(2R)-1,1,1-trifluoro-3-pyrrolidin-1-ylpropan-2-yl] thiocyanate
CID 40457534
(2S)-1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrrolidine
CID 75406375
(2R)-1-methyl-2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrrolidine
CID 75406376
2,4,4,4-tetrafluoro-N,N-dimethyl-3-methylsulfanylbutan-1-amine
CID 101034099

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine?
The IUPAC name of 1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine (CID 101034100) is 1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine.
What is the SMILES notation for 1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine?
The canonical SMILES for 1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine is CSC(C(F)CN1CCCC1)C(F)(F)F.
What is the InChIKey of 1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine?
The InChIKey is RGSYTKCANKXZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F4NS/c1-15-8(9(11,12)13)7(10)6-14-4-2-3-5-14/h7-8H,2-6H2,1H3.
What are the key properties of 1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine?
1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine has a molecular weight of 245.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,4,4-tetrafluoro-3-methylsulfanylbutyl)pyrrolidine is sourced from PubChem (CID 101034100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).