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

C16H14N2OS — CID 104590888

IUPAC2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1Sc1cccc(O)c1)CCCC2
InChIInChI=1S/C16H14N2OS/c17-10-12-8-11-4-1-2-7-15(11)18-16(12)20-14-6-3-5-13(19)9-14/h3,5-6,8-9,19H,1-2,4,7H2
InChIKeyVFGJXKSMUSMPGO-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.69
Rot. Bonds2

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

2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 104590888) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID104590888
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1Sc1cccc(O)c1)CCCC2
InChIInChI=1S/C16H14N2OS/c17-10-12-8-11-4-1-2-7-15(11)18-16(12)20-14-6-3-5-13(19)9-14/h3,5-6,8-9,19H,1-2,4,7H2
InChIKeyVFGJXKSMUSMPGO-UHFFFAOYSA-N
XLogP3.69
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63538609
2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60707160
2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60706339
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 112805621
2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63538755
2-(2,5-dichlorophenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63537445
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 104603070
2-phenacylsulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 571182
2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3779818
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3293142
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 23971420
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 104590888) is 2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1Sc1cccc(O)c1)CCCC2.
What is the InChIKey of 2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is VFGJXKSMUSMPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c17-10-12-8-11-4-1-2-7-15(11)18-16(12)20-14-6-3-5-13(19)9-14/h3,5-6,8-9,19H,1-2,4,7H2.
What are the key properties of 2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 282.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 104590888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).