(2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine

C11H20F3NS — CID 140997839

IUPAC(2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine
SMILESCC(CCCSC[C@@H]1CCCN1)C(F)(F)F
InChIInChI=1S/C11H20F3NS/c1-9(11(12,13)14)4-3-7-16-8-10-5-2-6-15-10/h9-10,15H,2-8H2,1H3/t9?,10-/m0/s1
InChIKeyBTDGKWBDRHQCEM-AXDSSHIGSA-N
MW255.35 g/mol
LogP3.45
Rot. Bonds6

About (2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine

(2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine (PubChem CID 140997839) has the molecular formula C11H20F3NS and a molecular weight of 255.35 g/mol. Its IUPAC name is (2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine
PubChem CID140997839
Molecular FormulaC11H20F3NS
Molecular Weight255.35 g/mol
Exact Mass255.13
IUPAC Name(2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine
SMILESCC(CCCSC[C@@H]1CCCN1)C(F)(F)F
InChIInChI=1S/C11H20F3NS/c1-9(11(12,13)14)4-3-7-16-8-10-5-2-6-15-10/h9-10,15H,2-8H2,1H3/t9?,10-/m0/s1
InChIKeyBTDGKWBDRHQCEM-AXDSSHIGSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Pentan-2-yl)-1,3-thiazolidine
CID 218555
2-Methyl-2-(3-methylbutyl)-1,3-thiazolidine
CID 3058780
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-[Difluoro(1,1,2-trifluoropentylsulfanyl)methyl]pyrrolidine
CID 70118339
2-(1,1,5,5,5-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 70118341
2-(1,1,2,2,3-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 88154973
2-(2,3,4,5,5-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 88154974
4,4-Difluoro-2-(methylsulfanylmethyl)pyrrolidine
CID 105433517
2-Methyl-4-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidine
CID 140796110
2,4-Dimethyl-5-[2-(2,2,2-trifluoroethyl)pentyl]-1,3-thiazolidine
CID 143806352

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine?
The IUPAC name of (2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine (CID 140997839) is (2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine?
The canonical SMILES for (2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine is CC(CCCSC[C@@H]1CCCN1)C(F)(F)F.
What is the InChIKey of (2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine?
The InChIKey is BTDGKWBDRHQCEM-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H20F3NS/c1-9(11(12,13)14)4-3-7-16-8-10-5-2-6-15-10/h9-10,15H,2-8H2,1H3/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine?
(2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine has a molecular weight of 255.35 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine is sourced from PubChem (CID 140997839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).