methyl 2-(3-methanethioyl-4-nitrophenyl)acetate

C10H9NO4S — CID 147077891

IUPACmethyl 2-(3-methanethioyl-4-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc([N+](=O)[O-])c(C=S)c1
InChIInChI=1S/C10H9NO4S/c1-15-10(12)5-7-2-3-9(11(13)14)8(4-7)6-16/h2-4,6H,5H2,1H3
InChIKeyBGIJMOVFGBPASM-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.66
Rot. Bonds4

About methyl 2-(3-methanethioyl-4-nitrophenyl)acetate

methyl 2-(3-methanethioyl-4-nitrophenyl)acetate (PubChem CID 147077891) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is methyl 2-(3-methanethioyl-4-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methanethioyl-4-nitrophenyl)acetate
PubChem CID147077891
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Namemethyl 2-(3-methanethioyl-4-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc([N+](=O)[O-])c(C=S)c1
InChIInChI=1S/C10H9NO4S/c1-15-10(12)5-7-2-3-9(11(13)14)8(4-7)6-16/h2-4,6H,5H2,1H3
InChIKeyBGIJMOVFGBPASM-UHFFFAOYSA-N
XLogP1.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-nitrophenyl]acetate
CID 139995151
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
methyl 2-[3-[(E)-2-(5-acetyl-8-hydroxyquinolin-2-yl)ethenyl]-4-nitrophenyl]acetate
CID 89102205
methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
CID 175492877
2-[4-(2-methoxy-2-oxoethyl)-N-methyl-2-nitroanilino]acetic acid
CID 122052210
methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
CID 96708480
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
CID 167559334
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate
CID 164723752

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methanethioyl-4-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3-methanethioyl-4-nitrophenyl)acetate (CID 147077891) is methyl 2-(3-methanethioyl-4-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3-methanethioyl-4-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3-methanethioyl-4-nitrophenyl)acetate is COC(=O)Cc1ccc([N+](=O)[O-])c(C=S)c1.
What is the InChIKey of methyl 2-(3-methanethioyl-4-nitrophenyl)acetate?
The InChIKey is BGIJMOVFGBPASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-15-10(12)5-7-2-3-9(11(13)14)8(4-7)6-16/h2-4,6H,5H2,1H3.
What are the key properties of methyl 2-(3-methanethioyl-4-nitrophenyl)acetate?
methyl 2-(3-methanethioyl-4-nitrophenyl)acetate has a molecular weight of 239.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methanethioyl-4-nitrophenyl)acetate is sourced from PubChem (CID 147077891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).