ethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate

C17H21ClN2O3S — CID 91278724

IUPACethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate
SMILESC=S(=O)(c1ccccc1Cl)N1CCC(CC#N)(C(=O)OCC)CC1
InChIInChI=1S/C17H21ClN2O3S/c1-3-23-16(21)17(8-11-19)9-12-20(13-10-17)24(2,22)15-7-5-4-6-14(15)18/h4-7H,2-3,8-10,12-13H2,1H3
InChIKeyVYXHIECXMOQLEQ-UHFFFAOYSA-N
MW368.89 g/mol
LogP2.89
Rot. Bonds5

About ethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate

ethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate (PubChem CID 91278724) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is ethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate
PubChem CID91278724
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Nameethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate
SMILESC=S(=O)(c1ccccc1Cl)N1CCC(CC#N)(C(=O)OCC)CC1
InChIInChI=1S/C17H21ClN2O3S/c1-3-23-16(21)17(8-11-19)9-12-20(13-10-17)24(2,22)15-7-5-4-6-14(15)18/h4-7H,2-3,8-10,12-13H2,1H3
InChIKeyVYXHIECXMOQLEQ-UHFFFAOYSA-N
XLogP2.89
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate (CID 91278724) is ethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate is C=S(=O)(c1ccccc1Cl)N1CCC(CC#N)(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate?
The InChIKey is VYXHIECXMOQLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S/c1-3-23-16(21)17(8-11-19)9-12-20(13-10-17)24(2,22)15-7-5-4-6-14(15)18/h4-7H,2-3,8-10,12-13H2,1H3.
What are the key properties of ethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate?
ethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate has a molecular weight of 368.89 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]-4-(cyanomethyl)piperidine-4-carboxylate is sourced from PubChem (CID 91278724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).