ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate

C12H18N2O3S — CID 135762581

IUPACethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate
SMILESC/C=C\CSCCCC(=O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C12H18N2O3S/c1-3-5-8-18-9-6-7-10(15)11(14-13)12(16)17-4-2/h3,5H,4,6-9H2,1-2H3/b5-3-
InChIKeyABUSTMKVSQZRMH-HYXAFXHYSA-N
MW270.35 g/mol
LogP1.88
Rot. Bonds9

About ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate

ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate (PubChem CID 135762581) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate
PubChem CID135762581
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nameethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate
SMILESC/C=C\CSCCCC(=O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C12H18N2O3S/c1-3-5-8-18-9-6-7-10(15)11(14-13)12(16)17-4-2/h3,5H,4,6-9H2,1-2H3/b5-3-
InChIKeyABUSTMKVSQZRMH-HYXAFXHYSA-N
XLogP1.88
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate
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ethyl 3-[3-(but-2-enyldisulfanyl)prop-2-enylsulfanyl]propanoate
CID 57222486
methyl 2-diazo-3-oxononanoate
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ethyl 2-diazo-3-(methoxyamino)-3-oxopropanoate
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ethyl 2-diazo-3,5-dioxo-7-trimethylsilylhept-6-ynoate
CID 164665475
(1-diazo-2-ethoxy-2-oxoethyl)-triethylazanium
CID 135542462
diethyl 2-diazo-3-(dinitromethylidene)butanedioate
CID 71380132
ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazopent-3-enoate
CID 156750246
(E)-1-propylsulfanylbut-2-ene
CID 87100488

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate?
The IUPAC name of ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate (CID 135762581) is ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate.
What is the SMILES notation for ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate?
The canonical SMILES for ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate is C/C=C\CSCCCC(=O)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate?
The InChIKey is ABUSTMKVSQZRMH-HYXAFXHYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-5-8-18-9-6-7-10(15)11(14-13)12(16)17-4-2/h3,5H,4,6-9H2,1-2H3/b5-3-.
What are the key properties of ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate?
ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate has a molecular weight of 270.35 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate is sourced from PubChem (CID 135762581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).