2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

C6H12F3NS — CID 62579558

IUPAC2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCSC(C)CNCC(F)(F)F
InChIInChI=1S/C6H12F3NS/c1-5(11-2)3-10-4-6(7,8)9/h5,10H,3-4H2,1-2H3
InChIKeyKPSQQIPEMPPTBJ-UHFFFAOYSA-N
MW187.23 g/mol
LogP1.89
Rot. Bonds4

About 2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine

2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 62579558) has the molecular formula C6H12F3NS and a molecular weight of 187.23 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID62579558
Molecular FormulaC6H12F3NS
Molecular Weight187.23 g/mol
Exact Mass187.06
IUPAC Name2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCSC(C)CNCC(F)(F)F
InChIInChI=1S/C6H12F3NS/c1-5(11-2)3-10-4-6(7,8)9/h5,10H,3-4H2,1-2H3
InChIKeyKPSQQIPEMPPTBJ-UHFFFAOYSA-N
XLogP1.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl[2-(methylsulfanyl)propyl]amine
CID 62579559
2-(Trifluoromethyl)thiomorpholine
CID 91618373
2-((Difluoromethyl)sulfanyl)propan-1-amine
CID 66219617
3,3,3-Trifluoro-2-(methylthio)propan-1-amine
CID 61024372
Bis-(2-trifluoromethylsulfanyl-ethyl)-amine
CID 75406368
Ethyl-(2-trifluoromethylsulfanyl-ethyl)-amine
CID 75406369
Methyl-(2-trifluoromethylsulfanyl-ethyl)-amine
CID 75530285
N-methyl-3-(trifluoromethylsulfanyl)propan-1-amine
CID 75530302
N-methyl-2-(2,2,2-trifluoroethylsulfanyl)ethanamine
CID 84654634
N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine
CID 115905478
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine
CID 116615349
2-(fluoromethylsulfanyl)-N-methylethanamine
CID 122581353

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 62579558) is 2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is CSC(C)CNCC(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is KPSQQIPEMPPTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NS/c1-5(11-2)3-10-4-6(7,8)9/h5,10H,3-4H2,1-2H3.
What are the key properties of 2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 187.23 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 62579558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).