3-bromothiolane

C4H7BrS — CID 14254246

IUPAC3-bromothiolane
SMILESBrC1CCSC1
InChIInChI=1S/C4H7BrS/c5-4-1-2-6-3-4/h4H,1-3H2
InChIKeyOZEPBWJYTRMPSY-UHFFFAOYSA-N
MW167.07 g/mol
LogP1.89
Rot. Bonds

About 3-bromothiolane

3-bromothiolane (PubChem CID 14254246) has the molecular formula C4H7BrS and a molecular weight of 167.07 g/mol. Its IUPAC name is 3-bromothiolane.

Molecular Properties

Compound Name3-bromothiolane
PubChem CID14254246
Molecular FormulaC4H7BrS
Molecular Weight167.07 g/mol
Exact Mass165.95
IUPAC Name3-bromothiolane
SMILESBrC1CCSC1
InChIInChI=1S/C4H7BrS/c5-4-1-2-6-3-4/h4H,1-3H2
InChIKeyOZEPBWJYTRMPSY-UHFFFAOYSA-N
XLogP1.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.07
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromothiolane?
The IUPAC name of 3-bromothiolane (CID 14254246) is 3-bromothiolane.
What is the SMILES notation for 3-bromothiolane?
The canonical SMILES for 3-bromothiolane is BrC1CCSC1.
What is the InChIKey of 3-bromothiolane?
The InChIKey is OZEPBWJYTRMPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrS/c5-4-1-2-6-3-4/h4H,1-3H2.
What are the key properties of 3-bromothiolane?
3-bromothiolane has a molecular weight of 167.07 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromothiolane is sourced from PubChem (CID 14254246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).