3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide

C9H14N2O2S — CID 84734851

IUPAC3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide
SMILESCc1cnn(C2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C9H14N2O2S/c1-8-5-10-11(6-8)9-3-2-4-14(12,13)7-9/h5-6,9H,2-4,7H2,1H3
InChIKeyZSRHLCWLYJCIHS-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.94
Rot. Bonds1

About 3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide

3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide (PubChem CID 84734851) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide
PubChem CID84734851
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide
SMILESCc1cnn(C2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C9H14N2O2S/c1-8-5-10-11(6-8)9-3-2-4-14(12,13)7-9/h5-6,9H,2-4,7H2,1H3
InChIKeyZSRHLCWLYJCIHS-UHFFFAOYSA-N
XLogP0.94
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 59225391
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
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1-cyclobutyl-4-methylpyrazole;ethane;methanol
CID 162747933
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
1-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-ol
CID 62729829
(3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 99775691
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 67050635
3-[4-(4-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 79784925
[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone
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4-methyl-1-(1-methylpyrrolidin-3-yl)pyrazole
CID 70661033
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CID 126947275

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide?
The IUPAC name of 3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide (CID 84734851) is 3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide.
What is the SMILES notation for 3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide?
The canonical SMILES for 3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide is Cc1cnn(C2CCCS(=O)(=O)C2)c1.
What is the InChIKey of 3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide?
The InChIKey is ZSRHLCWLYJCIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-8-5-10-11(6-8)9-3-2-4-14(12,13)7-9/h5-6,9H,2-4,7H2,1H3.
What are the key properties of 3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide?
3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide has a molecular weight of 214.29 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide is sourced from PubChem (CID 84734851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).