2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine

C9H16F3NS — CID 102672387

IUPAC2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine
SMILESCC1SCCC1NCCCC(F)(F)F
InChIInChI=1S/C9H16F3NS/c1-7-8(3-6-14-7)13-5-2-4-9(10,11)12/h7-8,13H,2-6H2,1H3
InChIKeyZVMPZVCGJFOYSR-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.81
Rot. Bonds4

About 2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine

2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine (PubChem CID 102672387) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine.

Molecular Properties

Compound Name2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine
PubChem CID102672387
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC Name2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine
SMILESCC1SCCC1NCCCC(F)(F)F
InChIInChI=1S/C9H16F3NS/c1-7-8(3-6-14-7)13-5-2-4-9(10,11)12/h7-8,13H,2-6H2,1H3
InChIKeyZVMPZVCGJFOYSR-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.81
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-(4,4,5,5,5-Pentafluoropentylsulfanylmethyl)pyrrolidine
CID 17909984
1,1,1,2,2-pentafluoro-N-methyl-5-propylsulfanylpentan-3-amine
CID 21714888
(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
2,4-Dimethyl-5-(trifluoromethyl)-1,3-thiazolidine
CID 130205391
(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pyrrolidine
CID 139879509
(2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine
CID 140997839

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine?
The IUPAC name of 2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine (CID 102672387) is 2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine.
What is the SMILES notation for 2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine?
The canonical SMILES for 2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine is CC1SCCC1NCCCC(F)(F)F.
What is the InChIKey of 2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine?
The InChIKey is ZVMPZVCGJFOYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c1-7-8(3-6-14-7)13-5-2-4-9(10,11)12/h7-8,13H,2-6H2,1H3.
What are the key properties of 2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine?
2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine has a molecular weight of 227.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4,4,4-trifluorobutyl)thiolan-3-amine is sourced from PubChem (CID 102672387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).