3-bromothiane

C5H9BrS — CID 13326885

IUPAC3-bromothiane
SMILESBrC1CCCSC1
InChIInChI=1S/C5H9BrS/c6-5-2-1-3-7-4-5/h5H,1-4H2
InChIKeyPRKHGMPDKJUYBR-UHFFFAOYSA-N
MW181.10 g/mol
LogP2.28
Rot. Bonds

About 3-bromothiane

3-bromothiane (PubChem CID 13326885) has the molecular formula C5H9BrS and a molecular weight of 181.10 g/mol. Its IUPAC name is 3-bromothiane.

Molecular Properties

Compound Name3-bromothiane
PubChem CID13326885
Molecular FormulaC5H9BrS
Molecular Weight181.10 g/mol
Exact Mass179.96
IUPAC Name3-bromothiane
SMILESBrC1CCCSC1
InChIInChI=1S/C5H9BrS/c6-5-2-1-3-7-4-5/h5H,1-4H2
InChIKeyPRKHGMPDKJUYBR-UHFFFAOYSA-N
XLogP2.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.10
LogP ≤ 52.28
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-bromothiane?
The IUPAC name of 3-bromothiane (CID 13326885) is 3-bromothiane.
What is the SMILES notation for 3-bromothiane?
The canonical SMILES for 3-bromothiane is BrC1CCCSC1.
What is the InChIKey of 3-bromothiane?
The InChIKey is PRKHGMPDKJUYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrS/c6-5-2-1-3-7-4-5/h5H,1-4H2.
What are the key properties of 3-bromothiane?
3-bromothiane has a molecular weight of 181.10 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromothiane is sourced from PubChem (CID 13326885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).