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

C16H13ClN2S — CID 63538609

IUPAC2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1Sc1cccc(Cl)c1)CCCC2
InChIInChI=1S/C16H13ClN2S/c17-13-5-3-6-14(9-13)20-16-12(10-18)8-11-4-1-2-7-15(11)19-16/h3,5-6,8-9H,1-2,4,7H2
InChIKeyDHLHFHCPNHENFT-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.64
Rot. Bonds2

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

2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 63538609) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID63538609
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1Sc1cccc(Cl)c1)CCCC2
InChIInChI=1S/C16H13ClN2S/c17-13-5-3-6-14(9-13)20-16-12(10-18)8-11-4-1-2-7-15(11)19-16/h3,5-6,8-9H,1-2,4,7H2
InChIKeyDHLHFHCPNHENFT-UHFFFAOYSA-N
XLogP4.64
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 104590888
2-(2,5-dichlorophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63537445
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3293142
2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60707160
2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3779818
2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60706339
2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile
CID 63460303
N-(3-chlorophenyl)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
CID 23970344
6-(4-chlorophenyl)-2-(3-chlorophenyl)sulfanylpyridine-3-carbonitrile
CID 2765236
2-[(3-chlorophenyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60980322
N-(5-chloro-2-cyanophenyl)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 78830896
2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63538755

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 63538609) is 2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1Sc1cccc(Cl)c1)CCCC2.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is DHLHFHCPNHENFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-13-5-3-6-14(9-13)20-16-12(10-18)8-11-4-1-2-7-15(11)19-16/h3,5-6,8-9H,1-2,4,7H2.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 300.81 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 63538609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).