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

C13H15BrN2S — CID 83190966

IUPAC3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole
SMILESCn1nc(CC2CSCC2Br)c2ccccc21
InChIInChI=1S/C13H15BrN2S/c1-16-13-5-3-2-4-10(13)12(15-16)6-9-7-17-8-11(9)14/h2-5,9,11H,6-8H2,1H3
InChIKeyVJFSOYPFWBUROB-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.24
Rot. Bonds2

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

3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole (PubChem CID 83190966) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole.

Molecular Properties

Compound Name3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole
PubChem CID83190966
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole
SMILESCn1nc(CC2CSCC2Br)c2ccccc21
InChIInChI=1S/C13H15BrN2S/c1-16-13-5-3-2-4-10(13)12(15-16)6-9-7-17-8-11(9)14/h2-5,9,11H,6-8H2,1H3
InChIKeyVJFSOYPFWBUROB-UHFFFAOYSA-N
XLogP3.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
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 3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole?
The IUPAC name of 3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole (CID 83190966) is 3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole.
What is the SMILES notation for 3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole?
The canonical SMILES for 3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole is Cn1nc(CC2CSCC2Br)c2ccccc21.
What is the InChIKey of 3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole?
The InChIKey is VJFSOYPFWBUROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-16-13-5-3-2-4-10(13)12(15-16)6-9-7-17-8-11(9)14/h2-5,9,11H,6-8H2,1H3.
What are the key properties of 3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole?
3-[(4-bromothiolan-3-yl)methyl]-1-methylindazole has a molecular weight of 311.25 g/mol, XLogP of 3.24, 2 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-methylindazole is sourced from PubChem (CID 83190966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).