N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C9H12F3NS2 — CID 116615669

IUPACN-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1cscc1CNCCSC(F)(F)F
InChIInChI=1S/C9H12F3NS2/c1-7-5-14-6-8(7)4-13-2-3-15-9(10,11)12/h5-6,13H,2-4H2,1H3
InChIKeyVDDAYCQOYAPCSG-UHFFFAOYSA-N
MW255.33 g/mol
LogP3.40
Rot. Bonds5

About N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 116615669) has the molecular formula C9H12F3NS2 and a molecular weight of 255.33 g/mol. Its IUPAC name is N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID116615669
Molecular FormulaC9H12F3NS2
Molecular Weight255.33 g/mol
Exact Mass255.04
IUPAC NameN-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1cscc1CNCCSC(F)(F)F
InChIInChI=1S/C9H12F3NS2/c1-7-5-14-6-8(7)4-13-2-3-15-9(10,11)12/h5-6,13H,2-4H2,1H3
InChIKeyVDDAYCQOYAPCSG-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-[(2,5-dimethylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 103765794
4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine
CID 103088166
N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427292
N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584881
N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615591
N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584884
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 103851304
N-[(4-methylthiophen-3-yl)methyl]-2-propylsulfonylethanamine
CID 106724017
2-fluoro-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]phenol
CID 103948161
2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine
CID 82682846
N-[(4-methylthiophen-3-yl)methyl]-4-phenylbutan-1-amine
CID 114333452
N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615427

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 116615669) is N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is Cc1cscc1CNCCSC(F)(F)F.
What is the InChIKey of N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is VDDAYCQOYAPCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NS2/c1-7-5-14-6-8(7)4-13-2-3-15-9(10,11)12/h5-6,13H,2-4H2,1H3.
What are the key properties of N-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(4-methylthiophen-3-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-[(4-methylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 116615669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).