ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate

C16H21ClN5O2S+ — CID 9242969

IUPACethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](Cn2nnn(-c3cccc(Cl)c3)c2=S)C1
InChIInChI=1S/C16H20ClN5O2S/c1-2-24-15(23)12-5-4-8-20(10-12)11-21-16(25)22(19-18-21)14-7-3-6-13(17)9-14/h3,6-7,9,12H,2,4-5,8,10-11H2,1H3/p+1/t12-/m1/s1
InChIKeyKTVGSBUBUMYESJ-GFCCVEGCSA-O
MW382.90 g/mol
LogP1.27
Rot. Bonds5

About ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate (PubChem CID 9242969) has the molecular formula C16H21ClN5O2S+ and a molecular weight of 382.90 g/mol. Its IUPAC name is ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate
PubChem CID9242969
Molecular FormulaC16H21ClN5O2S+
Molecular Weight382.90 g/mol
Exact Mass382.11
IUPAC Nameethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](Cn2nnn(-c3cccc(Cl)c3)c2=S)C1
InChIInChI=1S/C16H20ClN5O2S/c1-2-24-15(23)12-5-4-8-20(10-12)11-21-16(25)22(19-18-21)14-7-3-6-13(17)9-14/h3,6-7,9,12H,2,4-5,8,10-11H2,1H3/p+1/t12-/m1/s1
InChIKeyKTVGSBUBUMYESJ-GFCCVEGCSA-O
XLogP1.27
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2374778
ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150400
ethyl (3R)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150398
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 9245475
ethyl (3S)-1-[3-(3-chloroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934939
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
CID 7446373
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6940010
ethyl 1-[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46139157
ethyl 1-[1-(3-chlorophenyl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 17152941
ethyl (3R)-1-[[3-(4-methylphenyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-1-ium-3-carboxylate
CID 9193743

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate (CID 9242969) is ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](Cn2nnn(-c3cccc(Cl)c3)c2=S)C1.
What is the InChIKey of ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is KTVGSBUBUMYESJ-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H20ClN5O2S/c1-2-24-15(23)12-5-4-8-20(10-12)11-21-16(25)22(19-18-21)14-7-3-6-13(17)9-14/h3,6-7,9,12H,2,4-5,8,10-11H2,1H3/p+1/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate has a molecular weight of 382.90 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 9242969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).