methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate

C12H13NO5S — CID 43218442

IUPACmethyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO5S/c1-18-12(15)6-7-19-8-11(14)9-2-4-10(5-3-9)13(16)17/h2-5H,6-8H2,1H3
InChIKeyQLBIKETXQZEVMT-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.07
Rot. Bonds7

About methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate (PubChem CID 43218442) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate
PubChem CID43218442
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO5S/c1-18-12(15)6-7-19-8-11(14)9-2-4-10(5-3-9)13(16)17/h2-5H,6-8H2,1H3
InChIKeyQLBIKETXQZEVMT-UHFFFAOYSA-N
XLogP2.07
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 102435733
2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylethyl carbamate
CID 175375616
methyl 3-[2-[4-(4-cyanophenyl)phenyl]-2-oxoethyl]sulfanylpropanoate
CID 18933525
methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
CID 43617637
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
CID 59803620
2-(3,4-dimethoxyphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 91880270
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate
CID 27001711

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate (CID 43218442) is methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is QLBIKETXQZEVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-18-12(15)6-7-19-8-11(14)9-2-4-10(5-3-9)13(16)17/h2-5H,6-8H2,1H3.
What are the key properties of methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 283.31 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 43218442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).