ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate

C11H15NO4S2 — CID 90819831

IUPACethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
SMILESCC.COC(=O)c1cc(SSC)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4S2.C2H6/c1-14-9(11)7-5-6(16-15-2)3-4-8(7)10(12)13;1-2/h3-5H,1-2H3;1-2H3
InChIKeyUSVFEFVTDVPOSZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.78
Rot. Bonds4

About ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate

ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate (PubChem CID 90819831) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate.

Molecular Properties

Compound Nameethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
PubChem CID90819831
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Nameethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
SMILESCC.COC(=O)c1cc(SSC)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4S2.C2H6/c1-14-9(11)7-5-6(16-15-2)3-4-8(7)10(12)13;1-2/h3-5H,1-2H3;1-2H3
InChIKeyUSVFEFVTDVPOSZ-UHFFFAOYSA-N
XLogP3.78
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

5,5'-Dithiobis(2-nitrobenzoic Acid)
CID 6254
Dimethyl nitroterephthalate
CID 21364
Methyl 2-nitrobenzoate
CID 69072
2-Nitro-5-thiocyanatobenzoic acid
CID 92266
2-Nitro-5-sulfanylbenzoic acid
CID 123648
Benzoic acid, 3-methyl-2-nitro-, methyl ester
CID 79621
Ethyl 2-nitrobenzoate
CID 69123
Methyl 2-methyl-6-nitrobenzoate
CID 596057
Methyl 2-[(4-nitrophenyl)sulfonylamino]benzoate
CID 721284
Methyl 5-methyl-2-nitrobenzoate
CID 3314122
Methyl 4-fluoro-2-nitrobenzoate
CID 14941412
Methyl 2-(methylsulfanyl)-5-nitrobenzoate
CID 7164673

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate?
The IUPAC name of ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate (CID 90819831) is ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate.
What is the SMILES notation for ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate?
The canonical SMILES for ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate is CC.COC(=O)c1cc(SSC)ccc1[N+](=O)[O-].
What is the InChIKey of ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate?
The InChIKey is USVFEFVTDVPOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S2.C2H6/c1-14-9(11)7-5-6(16-15-2)3-4-8(7)10(12)13;1-2/h3-5H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate?
ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate has a molecular weight of 289.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate is sourced from PubChem (CID 90819831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).