4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide

C9H15N2O3S+ — CID 6927945

IUPAC4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide
SMILESCc1cc(C[NH+]2CCS(=O)(=O)CC2)no1
InChIInChI=1S/C9H14N2O3S/c1-8-6-9(10-14-8)7-11-2-4-15(12,13)5-3-11/h6H,2-5,7H2,1H3/p+1
InChIKeyQPRPPHGWBLPIRQ-UHFFFAOYSA-O
MW231.30 g/mol
LogP-1.20
Rot. Bonds2

About 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide

4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide (PubChem CID 6927945) has the molecular formula C9H15N2O3S+ and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide.

Molecular Properties

Compound Name4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide
PubChem CID6927945
Molecular FormulaC9H15N2O3S+
Molecular Weight231.30 g/mol
Exact Mass231.08
IUPAC Name4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide
SMILESCc1cc(C[NH+]2CCS(=O)(=O)CC2)no1
InChIInChI=1S/C9H14N2O3S/c1-8-6-9(10-14-8)7-11-2-4-15(12,13)5-3-11/h6H,2-5,7H2,1H3/p+1
InChIKeyQPRPPHGWBLPIRQ-UHFFFAOYSA-O
XLogP-1.20
TPSA64.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide?
The IUPAC name of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide (CID 6927945) is 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide.
What is the SMILES notation for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide?
The canonical SMILES for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide is Cc1cc(C[NH+]2CCS(=O)(=O)CC2)no1.
What is the InChIKey of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide?
The InChIKey is QPRPPHGWBLPIRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2O3S/c1-8-6-9(10-14-8)7-11-2-4-15(12,13)5-3-11/h6H,2-5,7H2,1H3/p+1.
What are the key properties of 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide?
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide has a molecular weight of 231.30 g/mol, XLogP of -1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-thiazinan-4-ium 1,1-dioxide is sourced from PubChem (CID 6927945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).