2-methyl-3-(nitromethylsulfanyl)oxolane

C6H11NO3S — CID 130634972

IUPAC2-methyl-3-(nitromethylsulfanyl)oxolane
SMILESCC1OCCC1SC[N+](=O)[O-]
InChIInChI=1S/C6H11NO3S/c1-5-6(2-3-10-5)11-4-7(8)9/h5-6H,2-4H2,1H3
InChIKeyVFPUQAGHVFYGOP-UHFFFAOYSA-N
MW177.22 g/mol
LogP1.13
Rot. Bonds3

About 2-methyl-3-(nitromethylsulfanyl)oxolane

2-methyl-3-(nitromethylsulfanyl)oxolane (PubChem CID 130634972) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 2-methyl-3-(nitromethylsulfanyl)oxolane.

Molecular Properties

Compound Name2-methyl-3-(nitromethylsulfanyl)oxolane
PubChem CID130634972
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name2-methyl-3-(nitromethylsulfanyl)oxolane
SMILESCC1OCCC1SC[N+](=O)[O-]
InChIInChI=1S/C6H11NO3S/c1-5-6(2-3-10-5)11-4-7(8)9/h5-6H,2-4H2,1H3
InChIKeyVFPUQAGHVFYGOP-UHFFFAOYSA-N
XLogP1.13
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(nitromethylsulfanyl)oxolane?
The IUPAC name of 2-methyl-3-(nitromethylsulfanyl)oxolane (CID 130634972) is 2-methyl-3-(nitromethylsulfanyl)oxolane.
What is the SMILES notation for 2-methyl-3-(nitromethylsulfanyl)oxolane?
The canonical SMILES for 2-methyl-3-(nitromethylsulfanyl)oxolane is CC1OCCC1SC[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-(nitromethylsulfanyl)oxolane?
The InChIKey is VFPUQAGHVFYGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-5-6(2-3-10-5)11-4-7(8)9/h5-6H,2-4H2,1H3.
What are the key properties of 2-methyl-3-(nitromethylsulfanyl)oxolane?
2-methyl-3-(nitromethylsulfanyl)oxolane has a molecular weight of 177.22 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(nitromethylsulfanyl)oxolane is sourced from PubChem (CID 130634972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).