methyl 2-nitro-2-phenylsulfanylpropanoate

C10H11NO4S — CID 102232741

IUPACmethyl 2-nitro-2-phenylsulfanylpropanoate
SMILESCOC(=O)C(C)(Sc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO4S/c1-10(11(13)14,9(12)15-2)16-8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyXUKCPFBJAOQRAA-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.94
Rot. Bonds4

About methyl 2-nitro-2-phenylsulfanylpropanoate

methyl 2-nitro-2-phenylsulfanylpropanoate (PubChem CID 102232741) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is methyl 2-nitro-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-nitro-2-phenylsulfanylpropanoate
PubChem CID102232741
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Namemethyl 2-nitro-2-phenylsulfanylpropanoate
SMILESCOC(=O)C(C)(Sc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H11NO4S/c1-10(11(13)14,9(12)15-2)16-8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyXUKCPFBJAOQRAA-UHFFFAOYSA-N
XLogP1.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate
CID 13499024
methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate
CID 13448131
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
methyl 2,2-bis[(4-nitrophenyl)sulfanyl]-3-oxobutanoate
CID 132582293
methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate
CID 56951132
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
dimethyl 2-fluoro-2-nitropropanedioate
CID 134986144
7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
CID 90393238
S-phenyl 2,2-dimethyl-3-nitrooxypropanethioate
CID 10634753
methyl 2,2-difluoropropanoate;triphenylsulfanium
CID 161483852
methyl phenylsulfanylformate
CID 10241190
2-phenyl-2-phenylsulfanylpropanal
CID 11042917

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-2-phenylsulfanylpropanoate?
The IUPAC name of methyl 2-nitro-2-phenylsulfanylpropanoate (CID 102232741) is methyl 2-nitro-2-phenylsulfanylpropanoate.
What is the SMILES notation for methyl 2-nitro-2-phenylsulfanylpropanoate?
The canonical SMILES for methyl 2-nitro-2-phenylsulfanylpropanoate is COC(=O)C(C)(Sc1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-2-phenylsulfanylpropanoate?
The InChIKey is XUKCPFBJAOQRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-10(11(13)14,9(12)15-2)16-8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of methyl 2-nitro-2-phenylsulfanylpropanoate?
methyl 2-nitro-2-phenylsulfanylpropanoate has a molecular weight of 241.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-2-phenylsulfanylpropanoate is sourced from PubChem (CID 102232741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).