(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine

C9H14F5NS — CID 139879509

IUPAC(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine
SMILESFC(F)(F)C(F)(F)CCCS[C@H]1CCCN1
InChIInChI=1S/C9H14F5NS/c10-8(11,9(12,13)14)4-2-6-16-7-3-1-5-15-7/h7,15H,1-6H2/t7-/m0/s1
InChIKeyOTFZULTVKGULJL-ZETCQYMHSA-N
MW263.27 g/mol
LogP3.41
Rot. Bonds5

About (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine

(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine (PubChem CID 139879509) has the molecular formula C9H14F5NS and a molecular weight of 263.27 g/mol. Its IUPAC name is (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine
PubChem CID139879509
Molecular FormulaC9H14F5NS
Molecular Weight263.27 g/mol
Exact Mass263.08
IUPAC Name(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine
SMILESFC(F)(F)C(F)(F)CCCS[C@H]1CCCN1
InChIInChI=1S/C9H14F5NS/c10-8(11,9(12,13)14)4-2-6-16-7-3-1-5-15-7/h7,15H,1-6H2/t7-/m0/s1
InChIKeyOTFZULTVKGULJL-ZETCQYMHSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(Difluoromethyl)sulfanyl]pyrrolidine hydrochloride
CID 155978232
2-(4,4,5,5,5-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 17909984
(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidine
CID 54181494
(2S)-2-(4,4,5,5,5-pentafluoropentylthiomethyl)-pyrrolidine
CID 57069197
2-(2,2,2-Trifluoroethyl)-1,3-thiazolidine
CID 68937507
2-(1,1,5,5,5-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 70118341
3-(Trifluoromethylthio)pyrrolidine
CID 75406387
2-(1,1,2,2,3-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 88154973
2-(2,3,4,5,5-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 88154974
(3R)-3-(trifluoromethylsulfanyl)pyrrolidine
CID 95567638
(3S)-3-(trifluoromethylsulfanyl)pyrrolidine
CID 95567639
(2R)-2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine
CID 144798199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine?
The IUPAC name of (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine (CID 139879509) is (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine.
What is the SMILES notation for (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine?
The canonical SMILES for (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine is FC(F)(F)C(F)(F)CCCS[C@H]1CCCN1.
What is the InChIKey of (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine?
The InChIKey is OTFZULTVKGULJL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14F5NS/c10-8(11,9(12,13)14)4-2-6-16-7-3-1-5-15-7/h7,15H,1-6H2/t7-/m0/s1.
What are the key properties of (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine?
(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine has a molecular weight of 263.27 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine is sourced from PubChem (CID 139879509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).