1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one

C5H9NO3S — CID 23268911

IUPAC1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one
SMILESCC(=O)C([N+](=O)[O-])=S(C)C
InChIInChI=1S/C5H9NO3S/c1-4(7)5(6(8)9)10(2)3/h1-3H3
InChIKeyJEQQHMWNKJARDB-UHFFFAOYSA-N
MW163.20 g/mol
LogP0.51
Rot. Bonds1

About 1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one

1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one (PubChem CID 23268911) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one.

Molecular Properties

Compound Name1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one
PubChem CID23268911
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one
SMILESCC(=O)C([N+](=O)[O-])=S(C)C
InChIInChI=1S/C5H9NO3S/c1-4(7)5(6(8)9)10(2)3/h1-3H3
InChIKeyJEQQHMWNKJARDB-UHFFFAOYSA-N
XLogP0.51
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one?
The IUPAC name of 1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one (CID 23268911) is 1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one.
What is the SMILES notation for 1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one?
The canonical SMILES for 1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one is CC(=O)C([N+](=O)[O-])=S(C)C.
What is the InChIKey of 1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one?
The InChIKey is JEQQHMWNKJARDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-4(7)5(6(8)9)10(2)3/h1-3H3.
What are the key properties of 1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one?
1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one has a molecular weight of 163.20 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethyl-λ4-sulfanylidene)-1-nitropropan-2-one is sourced from PubChem (CID 23268911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).