methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate

C7H7NO4S2 — CID 2821096

IUPACmethyl 2-(3-nitrothiophen-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1sccc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO4S2/c1-12-6(9)4-14-7-5(8(10)11)2-3-13-7/h2-3H,4H2,1H3
InChIKeyWWNOILHYVBNIRQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.92
Rot. Bonds4

About methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate

methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate (PubChem CID 2821096) has the molecular formula C7H7NO4S2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-nitrothiophen-2-yl)sulfanylacetate
PubChem CID2821096
Molecular FormulaC7H7NO4S2
Molecular Weight233.27 g/mol
Exact Mass232.98
IUPAC Namemethyl 2-(3-nitrothiophen-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1sccc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO4S2/c1-12-6(9)4-14-7-5(8(10)11)2-3-13-7/h2-3H,4H2,1H3
InChIKeyWWNOILHYVBNIRQ-UHFFFAOYSA-N
XLogP1.92
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 3521492
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
methyl 2-(4-bromo-2-fluoro-6-nitrophenyl)sulfanylacetate
CID 166120728
methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate
CID 169354938
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
methyl 2-(3-bromo-2,5-dihydroxy-6-nitrophenyl)sulfanylacetate
CID 101459635
methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate
CID 168594970
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 3-(3-aminothiophen-2-yl)sulfanylpropanoate
CID 53256614
(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid
CID 71404794
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate (CID 2821096) is methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate is COC(=O)CSc1sccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate?
The InChIKey is WWNOILHYVBNIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S2/c1-12-6(9)4-14-7-5(8(10)11)2-3-13-7/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate?
methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate has a molecular weight of 233.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate is sourced from PubChem (CID 2821096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).