1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine

C16H17Cl2N3O4S — CID 134921039

IUPAC1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine
SMILESO=[N+]([O-])C(=C(\SCc1ccccc1)N1CCCCC1)/C(Cl)=C(\Cl)[N+](=O)[O-]
InChIInChI=1S/C16H17Cl2N3O4S/c17-13(15(18)21(24)25)14(20(22)23)16(19-9-5-2-6-10-19)26-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2/b15-13-,16-14-
InChIKeyCODVLQCYZROQQJ-VMNXYWKNSA-N
MW418.30 g/mol
LogP4.77
Rot. Bonds7

About 1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine

1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine (PubChem CID 134921039) has the molecular formula C16H17Cl2N3O4S and a molecular weight of 418.30 g/mol. Its IUPAC name is 1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine.

Molecular Properties

Compound Name1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine
PubChem CID134921039
Molecular FormulaC16H17Cl2N3O4S
Molecular Weight418.30 g/mol
Exact Mass417.03
IUPAC Name1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine
SMILESO=[N+]([O-])C(=C(\SCc1ccccc1)N1CCCCC1)/C(Cl)=C(\Cl)[N+](=O)[O-]
InChIInChI=1S/C16H17Cl2N3O4S/c17-13(15(18)21(24)25)14(20(22)23)16(19-9-5-2-6-10-19)26-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2/b15-13-,16-14-
InChIKeyCODVLQCYZROQQJ-VMNXYWKNSA-N
XLogP4.77
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(1-(Benzylthio)-3,4,4-trichloro-2-(hydroxy(oxido)amino)-1,3-butadienyl)piperidine
CID 1550320
4-[1-(Benzylthio)-3,4,4-trichloro-2-nitro-1,3-butadien-1-yl]morpholine
CID 2272713
(1-((Benzylthio)(diethylamino)methylene)-2,3,3-trichloro-2-propenyl)(hydroxy)azane oxide
CID 3004953
1-Benzhydryl-4-(3,4,4-trichloro-2-nitro-1-propylsulfanylbuta-1,3-dienyl)piperazine
CID 91056692
4-methyl-1-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
CID 134920818
1-methyl-4-[(1Z)-3,4,4-trichloro-1-(4-methylphenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperazine
CID 134920861
3,4,4-Trichloro-1-[4-(diphenylmethyl)piperazin-1-yl]-2-nitro-1-(propylsulfanyl)buta-1,3-diene
CID 139071632
(e)-4-Benzyl-1-(3,4,4-trichloro-2-nitro-1-(octylthio)buta-1,3-dien-1-yl)piperidine
CID 162344966
(e)-1-Benzhydryl-4-(3,4,4-trichloro-1-(hexylthio)-2-nitrobuta-1,3-dien-1-yl)piperazine
CID 162344988
N,N-Dibenzyl-1-(benzylthio)-3,4,4-trichloro-2-nitro-1,3-butadienylamine
CID 5368246
Dibutyl[(1E)-3,4,4-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-YL]amine
CID 46499489
alpha-(Nitromethyl)benzyl 1-piperidinecarbodithioate
CID 11266906

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine?
The IUPAC name of 1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine (CID 134921039) is 1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine.
What is the SMILES notation for 1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine?
The canonical SMILES for 1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine is O=[N+]([O-])C(=C(\SCc1ccccc1)N1CCCCC1)/C(Cl)=C(\Cl)[N+](=O)[O-].
What is the InChIKey of 1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine?
The InChIKey is CODVLQCYZROQQJ-VMNXYWKNSA-N. The full InChI is InChI=1S/C16H17Cl2N3O4S/c17-13(15(18)21(24)25)14(20(22)23)16(19-9-5-2-6-10-19)26-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2/b15-13-,16-14-.
What are the key properties of 1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine?
1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine has a molecular weight of 418.30 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3E)-1-benzylsulfanyl-3,4-dichloro-2,4-dinitrobuta-1,3-dienyl]piperidine is sourced from PubChem (CID 134921039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).