(2-methyl-2-nitropropyl) sulfite

C4H8NO5S- — CID 174843146

IUPAC(2-methyl-2-nitropropyl) sulfite
SMILESCC(C)(COS(=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H9NO5S/c1-4(2,5(6)7)3-10-11(8)9/h3H2,1-2H3,(H,8,9)/p-1
InChIKeyCYAYICFMJVKCEL-UHFFFAOYSA-M
MW182.18 g/mol
LogP-0.15
Rot. Bonds4

About (2-methyl-2-nitropropyl) sulfite

(2-methyl-2-nitropropyl) sulfite (PubChem CID 174843146) has the molecular formula C4H8NO5S- and a molecular weight of 182.18 g/mol. Its IUPAC name is (2-methyl-2-nitropropyl) sulfite.

Molecular Properties

Compound Name(2-methyl-2-nitropropyl) sulfite
PubChem CID174843146
Molecular FormulaC4H8NO5S-
Molecular Weight182.18 g/mol
Exact Mass182.01
IUPAC Name(2-methyl-2-nitropropyl) sulfite
SMILESCC(C)(COS(=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H9NO5S/c1-4(2,5(6)7)3-10-11(8)9/h3H2,1-2H3,(H,8,9)/p-1
InChIKeyCYAYICFMJVKCEL-UHFFFAOYSA-M
XLogP-0.15
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.15
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2-azaniumyl-2-methylpropyl) sulfite
CID 3776556
1-(methoxymethoxy)-2-methyl-2-nitropropane
CID 21255699
(2-methyl-2-nitropropyl) 2-bromoacetate
CID 154217434
(2-methyl-2-nitropropyl) 2,2,3,3,3-pentafluoropropanoate
CID 154212931
1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene
CID 21248435
[(2-methyl-2-nitropropyl)amino]methyl formate
CID 118152115
[3-(ethenylamino)-2,2-dimethyl-3-oxopropyl] sulfite
CID 57203397
2,2-dichloroethenyl bis(2-methyl-2-nitropropyl) phosphate
CID 134109582
2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane
CID 19069850
methyl methanesulfinate;methyl (4-methyl-4-nitropentyl) sulfite;4-methyl-4-nitropentan-1-ol
CID 91093403
4-methyl-4-nitropentan-2-ol
CID 12028005
(2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane
CID 92840251

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-nitropropyl) sulfite?
The IUPAC name of (2-methyl-2-nitropropyl) sulfite (CID 174843146) is (2-methyl-2-nitropropyl) sulfite.
What is the SMILES notation for (2-methyl-2-nitropropyl) sulfite?
The canonical SMILES for (2-methyl-2-nitropropyl) sulfite is CC(C)(COS(=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2-methyl-2-nitropropyl) sulfite?
The InChIKey is CYAYICFMJVKCEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO5S/c1-4(2,5(6)7)3-10-11(8)9/h3H2,1-2H3,(H,8,9)/p-1.
What are the key properties of (2-methyl-2-nitropropyl) sulfite?
(2-methyl-2-nitropropyl) sulfite has a molecular weight of 182.18 g/mol, XLogP of -0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-nitropropyl) sulfite is sourced from PubChem (CID 174843146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).