2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine

C15H12F3NS2 — CID 79322428

IUPAC2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(SCC2Cc3ccccc3S2)nc1
InChIInChI=1S/C15H12F3NS2/c16-15(17,18)11-5-6-14(19-8-11)20-9-12-7-10-3-1-2-4-13(10)21-12/h1-6,8,12H,7,9H2
InChIKeyNNBITIYJWZTWKY-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.91
Rot. Bonds3

About 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine

2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine (PubChem CID 79322428) has the molecular formula C15H12F3NS2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine
PubChem CID79322428
Molecular FormulaC15H12F3NS2
Molecular Weight327.40 g/mol
Exact Mass327.04
IUPAC Name2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(SCC2Cc3ccccc3S2)nc1
InChIInChI=1S/C15H12F3NS2/c16-15(17,18)11-5-6-14(19-8-11)20-9-12-7-10-3-1-2-4-13(10)21-12/h1-6,8,12H,7,9H2
InChIKeyNNBITIYJWZTWKY-UHFFFAOYSA-N
XLogP4.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine (CID 79322428) is 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(SCC2Cc3ccccc3S2)nc1.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine?
The InChIKey is NNBITIYJWZTWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NS2/c16-15(17,18)11-5-6-14(19-8-11)20-9-12-7-10-3-1-2-4-13(10)21-12/h1-6,8,12H,7,9H2.
What are the key properties of 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine?
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine has a molecular weight of 327.40 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 79322428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).