2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine

C13H18F3NO2S2 — CID 136554643

IUPAC2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine
SMILESO=S1(=O)CCC(CCNCc2ccsc2C(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO2S2/c14-13(15,16)12-11(2-6-20-12)9-17-5-1-10-3-7-21(18,19)8-4-10/h2,6,10,17H,1,3-5,7-9H2
InChIKeyPUEOBPVXTMSHBW-UHFFFAOYSA-N
MW341.42 g/mol
LogP3.07
Rot. Bonds5

About 2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine

2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine (PubChem CID 136554643) has the molecular formula C13H18F3NO2S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine
PubChem CID136554643
Molecular FormulaC13H18F3NO2S2
Molecular Weight341.42 g/mol
Exact Mass341.07
IUPAC Name2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine
SMILESO=S1(=O)CCC(CCNCc2ccsc2C(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO2S2/c14-13(15,16)12-11(2-6-20-12)9-17-5-1-10-3-7-21(18,19)8-4-10/h2,6,10,17H,1,3-5,7-9H2
InChIKeyPUEOBPVXTMSHBW-UHFFFAOYSA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)benzenesulfonamide
CID 16888267
2-fluoro-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)benzenesulfonamide
CID 16888269
1-(2-fluorophenyl)-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)methanesulfonamide
CID 16888334
N-((1-(thiophen-3-ylmethyl)piperidin-4-yl)methyl)-3-(trifluoromethyl)benzenesulfonamide
CID 49669343
N-((1-(thiophen-3-ylmethyl)piperidin-4-yl)methyl)-1-(4-(trifluoromethyl)phenyl)methanesulfonamide
CID 71796741
2-methyl-N-[(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 961341
6-(trifluoromethylsulfonyl)-7H-thieno[2,3-c]pyridine
CID 154721474
[(3S,4R)-1,1-dioxido-4-(2-thienylsulfonyl)tetrahydro-3-thienyl](2-fluorobenzyl)amine
CID 20897677
[(3S,4R)-1,1-dioxido-4-(2-thienylsulfonyl)tetrahydro-3-thienyl](4-fluorobenzyl)amine
CID 20897678
1-(3-fluorophenyl)-N-((1-(thiophen-3-ylmethyl)piperidin-4-yl)methyl)methanesulfonamide
CID 49669332
N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-thiophen-2-ylmethanamine
CID 71980326
N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-1-methylsulfonylpropan-2-amine
CID 75515782

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine (CID 136554643) is 2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine is O=S1(=O)CCC(CCNCc2ccsc2C(F)(F)F)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine?
The InChIKey is PUEOBPVXTMSHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S2/c14-13(15,16)12-11(2-6-20-12)9-17-5-1-10-3-7-21(18,19)8-4-10/h2,6,10,17H,1,3-5,7-9H2.
What are the key properties of 2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine?
2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine has a molecular weight of 341.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]ethanamine is sourced from PubChem (CID 136554643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).