3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole

C14H17BrN2S — CID 83191263

IUPAC3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole
SMILESCCn1nc(CC2CSCC2Br)c2ccccc21
InChIInChI=1S/C14H17BrN2S/c1-2-17-14-6-4-3-5-11(14)13(16-17)7-10-8-18-9-12(10)15/h3-6,10,12H,2,7-9H2,1H3
InChIKeyXUNNMEVNTFCIBO-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.73
Rot. Bonds3

About 3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole

3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole (PubChem CID 83191263) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole.

Molecular Properties

Compound Name3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole
PubChem CID83191263
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole
SMILESCCn1nc(CC2CSCC2Br)c2ccccc21
InChIInChI=1S/C14H17BrN2S/c1-2-17-14-6-4-3-5-11(14)13(16-17)7-10-8-18-9-12(10)15/h3-6,10,12H,2,7-9H2,1H3
InChIKeyXUNNMEVNTFCIBO-UHFFFAOYSA-N
XLogP3.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.73
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 3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole?
The IUPAC name of 3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole (CID 83191263) is 3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole.
What is the SMILES notation for 3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole?
The canonical SMILES for 3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole is CCn1nc(CC2CSCC2Br)c2ccccc21.
What is the InChIKey of 3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole?
The InChIKey is XUNNMEVNTFCIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-2-17-14-6-4-3-5-11(14)13(16-17)7-10-8-18-9-12(10)15/h3-6,10,12H,2,7-9H2,1H3.
What are the key properties of 3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole?
3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole has a molecular weight of 325.28 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiolan-3-yl)methyl]-1-ethylindazole is sourced from PubChem (CID 83191263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).