ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate

C10H12N2O5S — CID 59674069

IUPACethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O5S/c1-3-17-10(13)11-18(2,16)9-6-4-8(5-7-9)12(14)15/h4-7H,3H2,1-2H3
InChIKeyFFAKHVHCJOGPAY-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.21
Rot. Bonds3

About ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate

ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate (PubChem CID 59674069) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
PubChem CID59674069
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Nameethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O5S/c1-3-17-10(13)11-18(2,16)9-6-4-8(5-7-9)12(14)15/h4-7H,3H2,1-2H3
InChIKeyFFAKHVHCJOGPAY-UHFFFAOYSA-N
XLogP2.21
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl N-[methyl-[4-nitro-2-(trifluoromethyl)phenyl]-oxo-λ6-sulfanylidene]carbamate
CID 59673988
ethyl N-[(4-nitrophenoxy)-(2-nitrophenyl)-oxo-lambda6-sulfanylidene]carbamate
CID 3090782
ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
CID 10687930
[4-(N-ethoxycarbonyl-S-methylsulfonimidoyl)-3-methylphenyl]-methoxy-oxoazanium
CID 143035339
3-ethyl-5-methyl-N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-1,2-oxazole-4-carboxamide
CID 138014469
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate
CID 130409188
1-[4-(dimethylamino)phenyl]-3-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]urea
CID 59550835

Frequently Asked Questions

What is the IUPAC name of ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate (CID 59674069) is ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is FFAKHVHCJOGPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-3-17-10(13)11-18(2,16)9-6-4-8(5-7-9)12(14)15/h4-7H,3H2,1-2H3.
What are the key properties of ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 272.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 59674069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).