4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide

C7H13NO3S — CID 43581413

IUPAC4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(CC2CO2)CC1
InChIInChI=1S/C7H13NO3S/c9-12(10)3-1-8(2-4-12)5-7-6-11-7/h7H,1-6H2
InChIKeyLTGGTCDEJMBODC-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.88
Rot. Bonds2

About 4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide

4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide (PubChem CID 43581413) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide
PubChem CID43581413
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(CC2CO2)CC1
InChIInChI=1S/C7H13NO3S/c9-12(10)3-1-8(2-4-12)5-7-6-11-7/h7H,1-6H2
InChIKeyLTGGTCDEJMBODC-UHFFFAOYSA-N
XLogP-0.88
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide (CID 43581413) is 4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(CC2CO2)CC1.
What is the InChIKey of 4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is LTGGTCDEJMBODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c9-12(10)3-1-8(2-4-12)5-7-6-11-7/h7H,1-6H2.
What are the key properties of 4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide?
4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 191.25 g/mol, XLogP of -0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethyl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 43581413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).