N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C9H12F3NS2 — CID 115584884

IUPACN-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1ccc(CNCCSC(F)(F)F)s1
InChIInChI=1S/C9H12F3NS2/c1-7-2-3-8(15-7)6-13-4-5-14-9(10,11)12/h2-3,13H,4-6H2,1H3
InChIKeyCFJNFEBXFBIJOS-UHFFFAOYSA-N
MW255.33 g/mol
LogP3.40
Rot. Bonds5

About N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 115584884) has the molecular formula C9H12F3NS2 and a molecular weight of 255.33 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID115584884
Molecular FormulaC9H12F3NS2
Molecular Weight255.33 g/mol
Exact Mass255.04
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1ccc(CNCCSC(F)(F)F)s1
InChIInChI=1S/C9H12F3NS2/c1-7-2-3-8(15-7)6-13-4-5-14-9(10,11)12/h2-3,13H,4-6H2,1H3
InChIKeyCFJNFEBXFBIJOS-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

2-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663613
2-methyl-1-[2-[(5-methylthiophen-2-yl)methylamino]ethylsulfanyl]propan-2-ol
CID 115630880
N-[(5-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82956655
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 103765794
2-(2-methylpropylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62576329
2-benzylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 55024407
N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584881
2-(2-methylfuran-3-yl)sulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 114001042
2-[(2-methylphenyl)methylsulfanyl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62771250
N-[(5-methylthiophen-2-yl)methyl]-N'-propyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62556138
N-[(5-methylthiophen-2-yl)methyl]but-3-yn-1-amine
CID 63656860
2-(furan-2-ylmethylsulfanyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663461

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 115584884) is N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is Cc1ccc(CNCCSC(F)(F)F)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is CFJNFEBXFBIJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NS2/c1-7-2-3-8(15-7)6-13-4-5-14-9(10,11)12/h2-3,13H,4-6H2,1H3.
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(5-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-[(5-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 115584884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).