3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride

C8H15Cl2N3O2S — CID 75525910

IUPAC3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride
SMILESCl.Cl.Cn1cc(C2CS(=O)(=O)CCN2)cn1
InChIInChI=1S/C8H13N3O2S.2ClH/c1-11-5-7(4-10-11)8-6-14(12,13)3-2-9-8;;/h4-5,8-9H,2-3,6H2,1H3;2*1H
InChIKeyOFXMGCMFQCNBNX-UHFFFAOYSA-N
MW288.20 g/mol
LogP0.32
Rot. Bonds1

About 3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride

3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride (PubChem CID 75525910) has the molecular formula C8H15Cl2N3O2S and a molecular weight of 288.20 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride
PubChem CID75525910
Molecular FormulaC8H15Cl2N3O2S
Molecular Weight288.20 g/mol
Exact Mass287.03
IUPAC Name3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride
SMILESCl.Cl.Cn1cc(C2CS(=O)(=O)CCN2)cn1
InChIInChI=1S/C8H13N3O2S.2ClH/c1-11-5-7(4-10-11)8-6-14(12,13)3-2-9-8;;/h4-5,8-9H,2-3,6H2,1H3;2*1H
InChIKeyOFXMGCMFQCNBNX-UHFFFAOYSA-N
XLogP0.32
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride (CID 75525910) is 3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride is Cl.Cl.Cn1cc(C2CS(=O)(=O)CCN2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride?
The InChIKey is OFXMGCMFQCNBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S.2ClH/c1-11-5-7(4-10-11)8-6-14(12,13)3-2-9-8;;/h4-5,8-9H,2-3,6H2,1H3;2*1H.
What are the key properties of 3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride?
3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride has a molecular weight of 288.20 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1,4-thiazinane 1,1-dioxide;dihydrochloride is sourced from PubChem (CID 75525910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).