2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C16H12F2N2S — CID 60706339

IUPAC2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1Sc1cc(F)ccc1F)CCCC2
InChIInChI=1S/C16H12F2N2S/c17-12-5-6-13(18)15(8-12)21-16-11(9-19)7-10-3-1-2-4-14(10)20-16/h5-8H,1-4H2
InChIKeyGMJLNNSMXCUQRW-UHFFFAOYSA-N
MW302.35 g/mol
LogP4.26
Rot. Bonds2

About 2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 60706339) has the molecular formula C16H12F2N2S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID60706339
Molecular FormulaC16H12F2N2S
Molecular Weight302.35 g/mol
Exact Mass302.07
IUPAC Name2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1Sc1cc(F)ccc1F)CCCC2
InChIInChI=1S/C16H12F2N2S/c17-12-5-6-13(18)15(8-12)21-16-11(9-19)7-10-3-1-2-4-14(10)20-16/h5-8H,1-4H2
InChIKeyGMJLNNSMXCUQRW-UHFFFAOYSA-N
XLogP4.26
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 60706339) is 2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1Sc1cc(F)ccc1F)CCCC2.
What is the InChIKey of 2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is GMJLNNSMXCUQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2S/c17-12-5-6-13(18)15(8-12)21-16-11(9-19)7-10-3-1-2-4-14(10)20-16/h5-8H,1-4H2.
What are the key properties of 2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 302.35 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 60706339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).