3-(3-bromo-2-methylprop-1-enyl)thiolane

C8H13BrS — CID 107133841

IUPAC3-(3-bromo-2-methylprop-1-enyl)thiolane
SMILESCC(=CC1CCSC1)CBr
InChIInChI=1S/C8H13BrS/c1-7(5-9)4-8-2-3-10-6-8/h4,8H,2-3,5-6H2,1H3
InChIKeyJJLOXUNUUZORMF-UHFFFAOYSA-N
MW221.16 g/mol
LogP3.08
Rot. Bonds2

About 3-(3-bromo-2-methylprop-1-enyl)thiolane

3-(3-bromo-2-methylprop-1-enyl)thiolane (PubChem CID 107133841) has the molecular formula C8H13BrS and a molecular weight of 221.16 g/mol. Its IUPAC name is 3-(3-bromo-2-methylprop-1-enyl)thiolane.

Molecular Properties

Compound Name3-(3-bromo-2-methylprop-1-enyl)thiolane
PubChem CID107133841
Molecular FormulaC8H13BrS
Molecular Weight221.16 g/mol
Exact Mass219.99
IUPAC Name3-(3-bromo-2-methylprop-1-enyl)thiolane
SMILESCC(=CC1CCSC1)CBr
InChIInChI=1S/C8H13BrS/c1-7(5-9)4-8-2-3-10-6-8/h4,8H,2-3,5-6H2,1H3
InChIKeyJJLOXUNUUZORMF-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methylprop-1-enyl)thiolane?
The IUPAC name of 3-(3-bromo-2-methylprop-1-enyl)thiolane (CID 107133841) is 3-(3-bromo-2-methylprop-1-enyl)thiolane.
What is the SMILES notation for 3-(3-bromo-2-methylprop-1-enyl)thiolane?
The canonical SMILES for 3-(3-bromo-2-methylprop-1-enyl)thiolane is CC(=CC1CCSC1)CBr.
What is the InChIKey of 3-(3-bromo-2-methylprop-1-enyl)thiolane?
The InChIKey is JJLOXUNUUZORMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrS/c1-7(5-9)4-8-2-3-10-6-8/h4,8H,2-3,5-6H2,1H3.
What are the key properties of 3-(3-bromo-2-methylprop-1-enyl)thiolane?
3-(3-bromo-2-methylprop-1-enyl)thiolane has a molecular weight of 221.16 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methylprop-1-enyl)thiolane is sourced from PubChem (CID 107133841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).