N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine

C12H14F3NS2 — CID 43691344

IUPACN-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine
SMILESFC(F)(F)CSc1ccccc1NC1CCSC1
InChIInChI=1S/C12H14F3NS2/c13-12(14,15)8-18-11-4-2-1-3-10(11)16-9-5-6-17-7-9/h1-4,9,16H,5-8H2
InChIKeyNKKLEDZCZLNMFE-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.26
Rot. Bonds4

About N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine

N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine (PubChem CID 43691344) has the molecular formula C12H14F3NS2 and a molecular weight of 293.38 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine
PubChem CID43691344
Molecular FormulaC12H14F3NS2
Molecular Weight293.38 g/mol
Exact Mass293.05
IUPAC NameN-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine
SMILESFC(F)(F)CSc1ccccc1NC1CCSC1
InChIInChI=1S/C12H14F3NS2/c13-12(14,15)8-18-11-4-2-1-3-10(11)16-9-5-6-17-7-9/h1-4,9,16H,5-8H2
InChIKeyNKKLEDZCZLNMFE-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine?
The IUPAC name of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine (CID 43691344) is N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine?
The canonical SMILES for N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine is FC(F)(F)CSc1ccccc1NC1CCSC1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine?
The InChIKey is NKKLEDZCZLNMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS2/c13-12(14,15)8-18-11-4-2-1-3-10(11)16-9-5-6-17-7-9/h1-4,9,16H,5-8H2.
What are the key properties of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine?
N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine has a molecular weight of 293.38 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]thiolan-3-amine is sourced from PubChem (CID 43691344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).