5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole

C10H17BrN2S — CID 65000836

IUPAC5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole
SMILESCc1cc(SCC(C)(C)CBr)n(C)n1
InChIInChI=1S/C10H17BrN2S/c1-8-5-9(13(4)12-8)14-7-10(2,3)6-11/h5H,6-7H2,1-4H3
InChIKeyFWOADAHNDYGRFC-UHFFFAOYSA-N
MW277.23 g/mol
LogP3.24
Rot. Bonds4

About 5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole

5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole (PubChem CID 65000836) has the molecular formula C10H17BrN2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole
PubChem CID65000836
Molecular FormulaC10H17BrN2S
Molecular Weight277.23 g/mol
Exact Mass276.03
IUPAC Name5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole
SMILESCc1cc(SCC(C)(C)CBr)n(C)n1
InChIInChI=1S/C10H17BrN2S/c1-8-5-9(13(4)12-8)14-7-10(2,3)6-11/h5H,6-7H2,1-4H3
InChIKeyFWOADAHNDYGRFC-UHFFFAOYSA-N
XLogP3.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole?
The IUPAC name of 5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole (CID 65000836) is 5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole.
What is the SMILES notation for 5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole?
The canonical SMILES for 5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole is Cc1cc(SCC(C)(C)CBr)n(C)n1.
What is the InChIKey of 5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole?
The InChIKey is FWOADAHNDYGRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2S/c1-8-5-9(13(4)12-8)14-7-10(2,3)6-11/h5H,6-7H2,1-4H3.
What are the key properties of 5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole?
5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole has a molecular weight of 277.23 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2,2-dimethylpropyl)sulfanyl-1,3-dimethylpyrazole is sourced from PubChem (CID 65000836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).