(3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile

C18H17ClN3OS+ — CID 7784172

IUPAC(3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile
SMILESC[C@]1(O)NC(=S)[C@H](C#N)[C@H](c2ccc(Cl)cc2)[C@@H]1[n+]1ccccc1
InChIInChI=1S/C18H16ClN3OS/c1-18(23)16(22-9-3-2-4-10-22)15(14(11-20)17(24)21-18)12-5-7-13(19)8-6-12/h2-10,14-16,23H,1H3/p+1/t14-,15+,16+,18-/m1/s1
InChIKeyXCZGNYQTQOYPAF-MUQADHOPSA-O
MW358.87 g/mol
LogP2.73
Rot. Bonds2

About (3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile

(3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile (PubChem CID 7784172) has the molecular formula C18H17ClN3OS+ and a molecular weight of 358.87 g/mol. Its IUPAC name is (3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile
PubChem CID7784172
Molecular FormulaC18H17ClN3OS+
Molecular Weight358.87 g/mol
Exact Mass358.08
IUPAC Name(3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile
SMILESC[C@]1(O)NC(=S)[C@H](C#N)[C@H](c2ccc(Cl)cc2)[C@@H]1[n+]1ccccc1
InChIInChI=1S/C18H16ClN3OS/c1-18(23)16(22-9-3-2-4-10-22)15(14(11-20)17(24)21-18)12-5-7-13(19)8-6-12/h2-10,14-16,23H,1H3/p+1/t14-,15+,16+,18-/m1/s1
InChIKeyXCZGNYQTQOYPAF-MUQADHOPSA-O
XLogP2.73
TPSA59.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 28958742
4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 5088195
4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-6-thiolate
CID 5088194
(3R,4S)-4-(4-chlorophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 15110961
5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate
CID 5088701
(3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 11881350
4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
CID 176539886
(4S,5R,6R)-6-hydroxy-3-(iminomethylidene)-6-methyl-5-pyridin-1-ium-1-yl-4-thiophen-3-ylpiperidine-2-thione
CID 176529223
(4R,5S)-5-(4-chlorophenyl)-4-methyl-4-phenylimidazolidine-2-thione
CID 87581526
(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 14667101
2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride
CID 90483158
ethyl (3R,4S)-4-(4-chlorophenyl)-3-cyano-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1363281

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile?
The IUPAC name of (3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile (CID 7784172) is (3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile.
What is the SMILES notation for (3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile?
The canonical SMILES for (3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile is C[C@]1(O)NC(=S)[C@H](C#N)[C@H](c2ccc(Cl)cc2)[C@@H]1[n+]1ccccc1.
What is the InChIKey of (3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile?
The InChIKey is XCZGNYQTQOYPAF-MUQADHOPSA-O. The full InChI is InChI=1S/C18H16ClN3OS/c1-18(23)16(22-9-3-2-4-10-22)15(14(11-20)17(24)21-18)12-5-7-13(19)8-6-12/h2-10,14-16,23H,1H3/p+1/t14-,15+,16+,18-/m1/s1.
What are the key properties of (3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile?
(3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile has a molecular weight of 358.87 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile is sourced from PubChem (CID 7784172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).