dimethyl(2-nitroethenyl)sulfanium

C4H8NO2S+ — CID 172784441

IUPACdimethyl(2-nitroethenyl)sulfanium
SMILESC[S+](C)C=C[N+](=O)[O-]
InChIInChI=1S/C4H8NO2S/c1-8(2)4-3-5(6)7/h3-4H,1-2H3/q+1
InChIKeyORTLRJSMBXOJNM-UHFFFAOYSA-N
MW134.18 g/mol
LogP0.61
Rot. Bonds2

About dimethyl(2-nitroethenyl)sulfanium

dimethyl(2-nitroethenyl)sulfanium (PubChem CID 172784441) has the molecular formula C4H8NO2S+ and a molecular weight of 134.18 g/mol. Its IUPAC name is dimethyl(2-nitroethenyl)sulfanium.

Molecular Properties

Compound Namedimethyl(2-nitroethenyl)sulfanium
PubChem CID172784441
Molecular FormulaC4H8NO2S+
Molecular Weight134.18 g/mol
Exact Mass134.03
IUPAC Namedimethyl(2-nitroethenyl)sulfanium
SMILESC[S+](C)C=C[N+](=O)[O-]
InChIInChI=1S/C4H8NO2S/c1-8(2)4-3-5(6)7/h3-4H,1-2H3/q+1
InChIKeyORTLRJSMBXOJNM-UHFFFAOYSA-N
XLogP0.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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

3-methoxy-1-nitroprop-1-ene
CID 174742846
dimethyl-[(E)-2-(4-nitrophenyl)ethenyl]sulfanium
CID 23271274
1,5-dinitropenta-1,4-diene
CID 174846180
(E)-1-nitropentadec-1-ene
CID 14753110
(E)-1-nitroundec-1-ene
CID 139252684
1-nitrobuta-1,3-diene
CID 54506011
1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene
CID 23502673
methyl (E)-5-nitropent-4-enoate
CID 135012447
(Z)-2-nitroethenesulfonamide
CID 59716481
(1E,3E,5E,7E,9E,11E,13E)-1-nitrohexadeca-1,3,5,7,9,11,13,15-octaene
CID 102428321
(1E,3E,5E,7E)-8-nitroocta-1,3,5,7-tetraen-1-amine
CID 102095287
(1E,3E,5E)-1-nitroocta-1,3,5,7-tetraene
CID 102095284

Frequently Asked Questions

What is the IUPAC name of dimethyl(2-nitroethenyl)sulfanium?
The IUPAC name of dimethyl(2-nitroethenyl)sulfanium (CID 172784441) is dimethyl(2-nitroethenyl)sulfanium.
What is the SMILES notation for dimethyl(2-nitroethenyl)sulfanium?
The canonical SMILES for dimethyl(2-nitroethenyl)sulfanium is C[S+](C)C=C[N+](=O)[O-].
What is the InChIKey of dimethyl(2-nitroethenyl)sulfanium?
The InChIKey is ORTLRJSMBXOJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8NO2S/c1-8(2)4-3-5(6)7/h3-4H,1-2H3/q+1.
What are the key properties of dimethyl(2-nitroethenyl)sulfanium?
dimethyl(2-nitroethenyl)sulfanium has a molecular weight of 134.18 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(2-nitroethenyl)sulfanium is sourced from PubChem (CID 172784441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).