5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile

C9H9F3N2S2 — CID 103724164

IUPAC5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCSC(F)(F)F)c1
InChIInChI=1S/C9H9F3N2S2/c10-9(11,12)16-2-1-14-5-8-3-7(4-13)6-15-8/h3,6,14H,1-2,5H2
InChIKeySOSVSVAKIDFJMR-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.96
Rot. Bonds5

About 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile

5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile (PubChem CID 103724164) has the molecular formula C9H9F3N2S2 and a molecular weight of 266.31 g/mol. Its IUPAC name is 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile
PubChem CID103724164
Molecular FormulaC9H9F3N2S2
Molecular Weight266.31 g/mol
Exact Mass266.02
IUPAC Name5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCSC(F)(F)F)c1
InChIInChI=1S/C9H9F3N2S2/c10-9(11,12)16-2-1-14-5-8-3-7(4-13)6-15-8/h3,6,14H,1-2,5H2
InChIKeySOSVSVAKIDFJMR-UHFFFAOYSA-N
XLogP2.96
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile (CID 103724164) is 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCCSC(F)(F)F)c1.
What is the InChIKey of 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is SOSVSVAKIDFJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2S2/c10-9(11,12)16-2-1-14-5-8-3-7(4-13)6-15-8/h3,6,14H,1-2,5H2.
What are the key properties of 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile?
5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 266.31 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 103724164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).