2,2-dinitropropoxymethanethioic S-acid

C4H6N2O6S — CID 88732925

IUPAC2,2-dinitropropoxymethanethioic S-acid
SMILESCC(COC(=O)S)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H6N2O6S/c1-4(5(8)9,6(10)11)2-12-3(7)13/h2H2,1H3,(H,7,13)
InChIKeyVOLBVSDNFUDBRW-UHFFFAOYSA-N
MW210.17 g/mol
LogP0.32
Rot. Bonds4

About 2,2-dinitropropoxymethanethioic S-acid

2,2-dinitropropoxymethanethioic S-acid (PubChem CID 88732925) has the molecular formula C4H6N2O6S and a molecular weight of 210.17 g/mol. Its IUPAC name is 2,2-dinitropropoxymethanethioic S-acid.

Molecular Properties

Compound Name2,2-dinitropropoxymethanethioic S-acid
PubChem CID88732925
Molecular FormulaC4H6N2O6S
Molecular Weight210.17 g/mol
Exact Mass209.99
IUPAC Name2,2-dinitropropoxymethanethioic S-acid
SMILESCC(COC(=O)S)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H6N2O6S/c1-4(5(8)9,6(10)11)2-12-3(7)13/h2H2,1H3,(H,7,13)
InChIKeyVOLBVSDNFUDBRW-UHFFFAOYSA-N
XLogP0.32
TPSA112.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.17
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2-dinitropropoxymethanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane
CID 19069850
1-chlorosulfonyloxy-2,2-dinitropropane
CID 55280035
1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
CID 119097098
3-[4-(3-hydroxy-2,2-dinitropropoxy)-2,2,6,6-tetranitroheptan-4-yl]oxy-2,2-dinitropropan-1-ol
CID 90774867
(2-methyl-2-nitropropyl) 2-bromoacetate
CID 154217434
2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate
CID 159977875
1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane
CID 102161092
(2,2-difluoro-2-nitroethyl) acetate
CID 87849810
methyl 2-[bis(2,2-dinitropropyl)amino]acetate
CID 23314308
(2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate
CID 154212931
[2-(4-aminobutanoylamino)-2-methylpropyl] nitrate
CID 88517039
2-(2,2-dinitropropoxy)bicyclo[2.2.1]heptane
CID 85256238

Frequently Asked Questions

What is the IUPAC name of 2,2-dinitropropoxymethanethioic S-acid?
The IUPAC name of 2,2-dinitropropoxymethanethioic S-acid (CID 88732925) is 2,2-dinitropropoxymethanethioic S-acid.
What is the SMILES notation for 2,2-dinitropropoxymethanethioic S-acid?
The canonical SMILES for 2,2-dinitropropoxymethanethioic S-acid is CC(COC(=O)S)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2-dinitropropoxymethanethioic S-acid?
The InChIKey is VOLBVSDNFUDBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O6S/c1-4(5(8)9,6(10)11)2-12-3(7)13/h2H2,1H3,(H,7,13).
What are the key properties of 2,2-dinitropropoxymethanethioic S-acid?
2,2-dinitropropoxymethanethioic S-acid has a molecular weight of 210.17 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dinitropropoxymethanethioic S-acid is sourced from PubChem (CID 88732925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).