N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C9H12F3NS2 — CID 115584881

IUPACN-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1ccsc1CNCCSC(F)(F)F
InChIInChI=1S/C9H12F3NS2/c1-7-2-4-14-8(7)6-13-3-5-15-9(10,11)12/h2,4,13H,3,5-6H2,1H3
InChIKeyOOPVJQJGLFLFIK-UHFFFAOYSA-N
MW255.33 g/mol
LogP3.40
Rot. Bonds5

About N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 115584881) has the molecular formula C9H12F3NS2 and a molecular weight of 255.33 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID115584881
Molecular FormulaC9H12F3NS2
Molecular Weight255.33 g/mol
Exact Mass255.04
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1ccsc1CNCCSC(F)(F)F
InChIInChI=1S/C9H12F3NS2/c1-7-2-4-14-8(7)6-13-3-5-15-9(10,11)12/h2,4,13H,3,5-6H2,1H3
InChIKeyOOPVJQJGLFLFIK-UHFFFAOYSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylthiophen-2-yl)methyl]-2-propylsulfanylethanamine
CID 62579245
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 4720503
N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584884
N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615669
3-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]butan-1-amine
CID 115604366
N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 62575243
2-(furan-2-ylmethylsulfanyl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 60663460
2-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 60957602
2-(2-butoxyethoxy)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 62597124
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 104624941
2-[(3-methylthiophen-2-yl)methylamino]acetaldehyde
CID 115223017
2,2,2-trifluoro-N-[2-(3-methylthiophen-2-yl)ethyl]ethanamine
CID 115258076

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 115584881) is N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is Cc1ccsc1CNCCSC(F)(F)F.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is OOPVJQJGLFLFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NS2/c1-7-2-4-14-8(7)6-13-3-5-15-9(10,11)12/h2,4,13H,3,5-6H2,1H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 255.33 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 115584881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).