3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide

C11H15N3O2S — CID 134414768

IUPAC3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide
SMILESC#CCN1CCS(=O)(=O)CC1c1cnn(C)c1
InChIInChI=1S/C11H15N3O2S/c1-3-4-14-5-6-17(15,16)9-11(14)10-7-12-13(2)8-10/h1,7-8,11H,4-6,9H2,2H3
InChIKeyDFTDJIVNZWGCPE-UHFFFAOYSA-N
MW253.33 g/mol
LogP-0.18
Rot. Bonds2

About 3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide

3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide (PubChem CID 134414768) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide
PubChem CID134414768
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide
SMILESC#CCN1CCS(=O)(=O)CC1c1cnn(C)c1
InChIInChI=1S/C11H15N3O2S/c1-3-4-14-5-6-17(15,16)9-11(14)10-7-12-13(2)8-10/h1,7-8,11H,4-6,9H2,2H3
InChIKeyDFTDJIVNZWGCPE-UHFFFAOYSA-N
XLogP-0.18
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide (CID 134414768) is 3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide is C#CCN1CCS(=O)(=O)CC1c1cnn(C)c1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is DFTDJIVNZWGCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-3-4-14-5-6-17(15,16)9-11(14)10-7-12-13(2)8-10/h1,7-8,11H,4-6,9H2,2H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide?
3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 253.33 g/mol, XLogP of -0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 134414768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).