3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide

C10H12BrF3N2O2S — CID 66436191

IUPAC3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
SMILESCC1(n2ncc(CBr)c2C(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C10H12BrF3N2O2S/c1-9(2-3-19(17,18)6-9)16-8(10(12,13)14)7(4-11)5-15-16/h5H,2-4,6H2,1H3
InChIKeyBJTWPYCFZCTXHP-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.33
Rot. Bonds2

About 3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide

3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide (PubChem CID 66436191) has the molecular formula C10H12BrF3N2O2S and a molecular weight of 361.18 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
PubChem CID66436191
Molecular FormulaC10H12BrF3N2O2S
Molecular Weight361.18 g/mol
Exact Mass359.98
IUPAC Name3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide
SMILESCC1(n2ncc(CBr)c2C(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C10H12BrF3N2O2S/c1-9(2-3-19(17,18)6-9)16-8(10(12,13)14)7(4-11)5-15-16/h5H,2-4,6H2,1H3
InChIKeyBJTWPYCFZCTXHP-UHFFFAOYSA-N
XLogP2.33
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The IUPAC name of 3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide (CID 66436191) is 3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide is CC1(n2ncc(CBr)c2C(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
The InChIKey is BJTWPYCFZCTXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O2S/c1-9(2-3-19(17,18)6-9)16-8(10(12,13)14)7(4-11)5-15-16/h5H,2-4,6H2,1H3.
What are the key properties of 3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide?
3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide has a molecular weight of 361.18 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-5-(trifluoromethyl)pyrazol-1-yl]-3-methylthiolane 1,1-dioxide is sourced from PubChem (CID 66436191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).