4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C16H13ClN2S — CID 690032

IUPAC4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2Cl)c2c([nH]c1=S)CCCC2
InChIInChI=1S/C16H13ClN2S/c17-13-7-3-1-5-10(13)15-11-6-2-4-8-14(11)19-16(20)12(15)9-18/h1,3,5,7H,2,4,6,8H2,(H,19,20)
InChIKeyQRBKHKLMGMOSDG-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.82
Rot. Bonds1

About 4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 690032) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID690032
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2Cl)c2c([nH]c1=S)CCCC2
InChIInChI=1S/C16H13ClN2S/c17-13-7-3-1-5-10(13)15-11-6-2-4-8-14(11)19-16(20)12(15)9-18/h1,3,5,7H,2,4,6,8H2,(H,19,20)
InChIKeyQRBKHKLMGMOSDG-UHFFFAOYSA-N
XLogP4.82
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-Pyridinecarbonitrile, 1,2-dihydro-4-(4-chlorophenyl)-6-phenyl-2-thioxo-
CID 681240
Pyridine-3-carbonitrile, 5-(2,4-dichlorobenzyl)-4,6-dimethyl-2-mercapto-
CID 2805627
1-(2-Chlorophenyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 2645777
4-(4-Chlorophenyl)-2-thioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 854325
4-(2-Chlorophenyl)-2-mercapto-6-phenylnicotinonitrile
CID 733413
4-(2-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 73295651
1-(2-Phenylethyl)-3-sulfanyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 942264
4-(4-Fluorophenyl)-2-sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 783523
4-(4-Chloro-phenyl)-2-thioxo-2,5,6,7-tetrahydro-1h-cyclopenta[b]pyridine-3-carbonitrile
CID 5254047
6-(4-Chlorophenyl)-2-mercapto-4-phenylnicotinonitrile
CID 902392
4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 749433
4-(2-Chlorophenyl)-2-thioxo-2,5,6,7,8,9-hexahydro-1h-cyclohepta[b]pyridine-3-carbonitrile
CID 4158525

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 690032) is 4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=S)CCCC2.
What is the InChIKey of 4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is QRBKHKLMGMOSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-13-7-3-1-5-10(13)15-11-6-2-4-8-14(11)19-16(20)12(15)9-18/h1,3,5,7H,2,4,6,8H2,(H,19,20).
What are the key properties of 4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 300.81 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 690032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).