2-methyl-2-nitropropanebis(dithioic acid)

C4H5NO2S4 — CID 118518456

IUPAC2-methyl-2-nitropropanebis(dithioic acid)
SMILESCC(C(=S)S)(C(=S)S)[N+](=O)[O-]
InChIInChI=1S/C4H5NO2S4/c1-4(2(8)9,3(10)11)5(6)7/h1H3,(H,8,9)(H,10,11)
InChIKeyRWAUNCYADCHVQQ-UHFFFAOYSA-N
MW227.36 g/mol
LogP1.54
Rot. Bonds3

About 2-methyl-2-nitropropanebis(dithioic acid)

2-methyl-2-nitropropanebis(dithioic acid) (PubChem CID 118518456) has the molecular formula C4H5NO2S4 and a molecular weight of 227.36 g/mol. Its IUPAC name is 2-methyl-2-nitropropanebis(dithioic acid).

Molecular Properties

Compound Name2-methyl-2-nitropropanebis(dithioic acid)
PubChem CID118518456
Molecular FormulaC4H5NO2S4
Molecular Weight227.36 g/mol
Exact Mass226.92
IUPAC Name2-methyl-2-nitropropanebis(dithioic acid)
SMILESCC(C(=S)S)(C(=S)S)[N+](=O)[O-]
InChIInChI=1S/C4H5NO2S4/c1-4(2(8)9,3(10)11)5(6)7/h1H3,(H,8,9)(H,10,11)
InChIKeyRWAUNCYADCHVQQ-UHFFFAOYSA-N
XLogP1.54
TPSA43.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-nitropropanedioic acid
CID 88728190
1-fluoro-1-nitroethanol
CID 19069852
2,2-dimethylpropane trinitrate
CID 18674756
2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047
2,2-dinitropropoxymethanethioic S-acid
CID 88732925
2-nitropropane-1,1,2-triol
CID 174858439
1,1,1,3-tetrachloro-3-nitrobutan-2-ol
CID 119095722
2-nitrobutan-2-ol
CID 87824287
2-hydroxy-2-nitropropanoic acid
CID 90460213
2-methyl-2-nitropropanamide
CID 55281739
dinitromethanethione
CID 154168007
(2-fluoro-2,2-dinitroethoxy)-methoxymethanethione
CID 15148562

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-nitropropanebis(dithioic acid)?
The IUPAC name of 2-methyl-2-nitropropanebis(dithioic acid) (CID 118518456) is 2-methyl-2-nitropropanebis(dithioic acid).
What is the SMILES notation for 2-methyl-2-nitropropanebis(dithioic acid)?
The canonical SMILES for 2-methyl-2-nitropropanebis(dithioic acid) is CC(C(=S)S)(C(=S)S)[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-nitropropanebis(dithioic acid)?
The InChIKey is RWAUNCYADCHVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2S4/c1-4(2(8)9,3(10)11)5(6)7/h1H3,(H,8,9)(H,10,11).
What are the key properties of 2-methyl-2-nitropropanebis(dithioic acid)?
2-methyl-2-nitropropanebis(dithioic acid) has a molecular weight of 227.36 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-nitropropanebis(dithioic acid) is sourced from PubChem (CID 118518456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).