methyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate

C8H7NO5S2 — CID 851125

IUPACmethyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate
SMILESCOC(=O)c1csc([N+](=O)[O-])c1SC(C)=O
InChIInChI=1S/C8H7NO5S2/c1-4(10)16-6-5(8(11)14-2)3-15-7(6)9(12)13/h3H,1-2H3
InChIKeyHWCQHIIVFZTILS-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.08
Rot. Bonds3

About methyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate

methyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate (PubChem CID 851125) has the molecular formula C8H7NO5S2 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate
PubChem CID851125
Molecular FormulaC8H7NO5S2
Molecular Weight261.28 g/mol
Exact Mass260.98
IUPAC Namemethyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate
SMILESCOC(=O)c1csc([N+](=O)[O-])c1SC(C)=O
InChIInChI=1S/C8H7NO5S2/c1-4(10)16-6-5(8(11)14-2)3-15-7(6)9(12)13/h3H,1-2H3
InChIKeyHWCQHIIVFZTILS-UHFFFAOYSA-N
XLogP2.08
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-5-nitrothiophen-3-yl)ethanone
CID 71113850
4-methoxy-N,N-dimethyl-5-nitrothiophene-3-carboxamide
CID 58736638
dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
dimethyl 5-nitrothiophene-2,3-dicarboxylate
CID 154194749
methyl 4-bromo-5-iodothiophene-3-carboxylate
CID 818873
dimethyl 5-hydroxy-2-nitrobenzene-1,3-dicarboxylate
CID 23452882
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
methyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737610

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate?
The IUPAC name of methyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate (CID 851125) is methyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate.
What is the SMILES notation for methyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate?
The canonical SMILES for methyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate is COC(=O)c1csc([N+](=O)[O-])c1SC(C)=O.
What is the InChIKey of methyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate?
The InChIKey is HWCQHIIVFZTILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5S2/c1-4(10)16-6-5(8(11)14-2)3-15-7(6)9(12)13/h3H,1-2H3.
What are the key properties of methyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate?
methyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetylsulfanyl-5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 851125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).