2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C17H15ClN2S — CID 697581

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C17H15ClN2S/c18-15-7-5-12(6-8-15)11-21-17-14(10-19)9-13-3-1-2-4-16(13)20-17/h5-9H,1-4,11H2
InChIKeyKVTWMYWRYGBQQW-UHFFFAOYSA-N
MW314.84 g/mol
LogP4.78
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 697581) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID697581
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C17H15ClN2S/c18-15-7-5-12(6-8-15)11-21-17-14(10-19)9-13-3-1-2-4-16(13)20-17/h5-9H,1-4,11H2
InChIKeyKVTWMYWRYGBQQW-UHFFFAOYSA-N
XLogP4.78
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 697581) is 2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1SCc1ccc(Cl)cc1)CCCC2.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KVTWMYWRYGBQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c18-15-7-5-12(6-8-15)11-21-17-14(10-19)9-13-3-1-2-4-16(13)20-17/h5-9H,1-4,11H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 314.84 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 697581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).