3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide

C12H19BrN2O2S — CID 103018361

IUPAC3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide
SMILESCn1nccc1CCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19BrN2O2S/c1-15-12(4-6-14-15)3-2-10(8-13)11-5-7-18(16,17)9-11/h4,6,10-11H,2-3,5,7-9H2,1H3
InChIKeyGZHGLQOXZCTGKD-UHFFFAOYSA-N
MW335.27 g/mol
LogP1.80
Rot. Bonds5

About 3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide (PubChem CID 103018361) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide
PubChem CID103018361
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide
SMILESCn1nccc1CCC(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19BrN2O2S/c1-15-12(4-6-14-15)3-2-10(8-13)11-5-7-18(16,17)9-11/h4,6,10-11H,2-3,5,7-9H2,1H3
InChIKeyGZHGLQOXZCTGKD-UHFFFAOYSA-N
XLogP1.80
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine
CID 103014281
5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole
CID 103019011
3-[1-bromo-3-(3,4-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66048206
3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide
CID 103019129
5-(5-bromo-3-methylhexyl)-1-methylpyrazole
CID 103016082
5-(3-bromobutyl)-1-methylpyrazole
CID 64509819
5-(3-chlorobutyl)-1-methylpyrazole
CID 64514221
1-cyclooctyl-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103008398
3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66049506
5-(4-chloro-4-cyclopropylbutyl)-1-methylpyrazole
CID 103013956
3-[1-bromo-3-(5-chloro-2-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 103051314
[1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpyrazol-3-yl)propyl]hydrazine
CID 103027039

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide (CID 103018361) is 3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide is Cn1nccc1CCC(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide?
The InChIKey is GZHGLQOXZCTGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-15-12(4-6-14-15)3-2-10(8-13)11-5-7-18(16,17)9-11/h4,6,10-11H,2-3,5,7-9H2,1H3.
What are the key properties of 3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide has a molecular weight of 335.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 103018361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).