ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate

C15H18N2O3S — CID 71335274

IUPACethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)CCCCSc1ccccc1
InChIInChI=1S/C15H18N2O3S/c1-2-20-15(19)14(17-16)13(18)10-6-7-11-21-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyUCYIBMJUDCXRTM-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.75
Rot. Bonds9

About ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate

ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate (PubChem CID 71335274) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate
PubChem CID71335274
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)CCCCSc1ccccc1
InChIInChI=1S/C15H18N2O3S/c1-2-20-15(19)14(17-16)13(18)10-6-7-11-21-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyUCYIBMJUDCXRTM-UHFFFAOYSA-N
XLogP2.75
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.75
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

ethyl 2-diazo-3-oxononanoate
CID 137280982
ethyl 2-diazo-7-(4-methylphenyl)sulfonyloxy-3-oxoheptanoate
CID 102293053
ethyl 2-diazo-3,7-dioxo-5-phenyloctanoate
CID 101193448
1-O-ethyl 3-O-[(1S)-1-phenylpropyl] 2-diazopropanedioate
CID 100934339
ethyl 6-[(Z)-but-2-enyl]sulfanyl-2-diazo-3-oxohexanoate
CID 135762581
11-phenylsulfanylundecanoic acid
CID 4109674
N-ethoxy-4-phenylsulfanylbutanamide
CID 60717776
ethyl 2-(4-phenylsulfanylbutanoylamino)acetate
CID 14708923
ethyl 2-diazo-3-oxo-5,5-diphenylpent-4-enoate
CID 71326547
ethyl 4-chloro-2-diazo-3-oxobutanoate
CID 71421010
ethyl 2-(2-phenylsulfanylethylamino)acetate
CID 60681841
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate?
The IUPAC name of ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate (CID 71335274) is ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate.
What is the SMILES notation for ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate?
The canonical SMILES for ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate is CCOC(=O)C(=[N+]=[N-])C(=O)CCCCSc1ccccc1.
What is the InChIKey of ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate?
The InChIKey is UCYIBMJUDCXRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-20-15(19)14(17-16)13(18)10-6-7-11-21-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate?
ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate has a molecular weight of 306.39 g/mol, XLogP of 2.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-oxo-7-phenylsulfanylheptanoate is sourced from PubChem (CID 71335274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).