4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide

C12H25NO4S — CID 58283340

IUPAC4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide
SMILESCCOC(OCCN1CCS(=O)(=O)CC1)C(C)C
InChIInChI=1S/C12H25NO4S/c1-4-16-12(11(2)3)17-8-5-13-6-9-18(14,15)10-7-13/h11-12H,4-10H2,1-3H3
InChIKeyLRJLWPBRRIFXPL-UHFFFAOYSA-N
MW279.40 g/mol
LogP0.75
Rot. Bonds7

About 4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide

4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 58283340) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is 4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide
PubChem CID58283340
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Name4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide
SMILESCCOC(OCCN1CCS(=O)(=O)CC1)C(C)C
InChIInChI=1S/C12H25NO4S/c1-4-16-12(11(2)3)17-8-5-13-6-9-18(14,15)10-7-13/h11-12H,4-10H2,1-3H3
InChIKeyLRJLWPBRRIFXPL-UHFFFAOYSA-N
XLogP0.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide (CID 58283340) is 4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide is CCOC(OCCN1CCS(=O)(=O)CC1)C(C)C.
What is the InChIKey of 4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is LRJLWPBRRIFXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-4-16-12(11(2)3)17-8-5-13-6-9-18(14,15)10-7-13/h11-12H,4-10H2,1-3H3.
What are the key properties of 4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide?
4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 279.40 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethoxy-2-methylpropoxy)ethyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 58283340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).