4-(1-nitroethyl)thiane 1,1-dioxide

C7H13NO4S — CID 105460330

IUPAC4-(1-nitroethyl)thiane 1,1-dioxide
SMILESCC(C1CCS(=O)(=O)CC1)[N+](=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-6(8(9)10)7-2-4-13(11,12)5-3-7/h6-7H,2-5H2,1H3
InChIKeyHRACWICRGWKHNO-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.48
Rot. Bonds2

About 4-(1-nitroethyl)thiane 1,1-dioxide

4-(1-nitroethyl)thiane 1,1-dioxide (PubChem CID 105460330) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 4-(1-nitroethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(1-nitroethyl)thiane 1,1-dioxide
PubChem CID105460330
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name4-(1-nitroethyl)thiane 1,1-dioxide
SMILESCC(C1CCS(=O)(=O)CC1)[N+](=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-6(8(9)10)7-2-4-13(11,12)5-3-7/h6-7H,2-5H2,1H3
InChIKeyHRACWICRGWKHNO-UHFFFAOYSA-N
XLogP0.48
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(1-nitroethyl)thiane 1,1-dioxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-nitroethyl)thiane 1,1-dioxide?
The IUPAC name of 4-(1-nitroethyl)thiane 1,1-dioxide (CID 105460330) is 4-(1-nitroethyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(1-nitroethyl)thiane 1,1-dioxide?
The canonical SMILES for 4-(1-nitroethyl)thiane 1,1-dioxide is CC(C1CCS(=O)(=O)CC1)[N+](=O)[O-].
What is the InChIKey of 4-(1-nitroethyl)thiane 1,1-dioxide?
The InChIKey is HRACWICRGWKHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-6(8(9)10)7-2-4-13(11,12)5-3-7/h6-7H,2-5H2,1H3.
What are the key properties of 4-(1-nitroethyl)thiane 1,1-dioxide?
4-(1-nitroethyl)thiane 1,1-dioxide has a molecular weight of 207.25 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-nitroethyl)thiane 1,1-dioxide is sourced from PubChem (CID 105460330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).