2-[(4-bromothiolan-3-yl)methyl]oxolane

C9H15BrOS — CID 83190849

IUPAC2-[(4-bromothiolan-3-yl)methyl]oxolane
SMILESBrC1CSCC1CC1CCCO1
InChIInChI=1S/C9H15BrOS/c10-9-6-12-5-7(9)4-8-2-1-3-11-8/h7-9H,1-6H2
InChIKeyCXQIBPQAUMPGIF-UHFFFAOYSA-N
MW251.19 g/mol
LogP2.68
Rot. Bonds2

About 2-[(4-bromothiolan-3-yl)methyl]oxolane

2-[(4-bromothiolan-3-yl)methyl]oxolane (PubChem CID 83190849) has the molecular formula C9H15BrOS and a molecular weight of 251.19 g/mol. Its IUPAC name is 2-[(4-bromothiolan-3-yl)methyl]oxolane.

Molecular Properties

Compound Name2-[(4-bromothiolan-3-yl)methyl]oxolane
PubChem CID83190849
Molecular FormulaC9H15BrOS
Molecular Weight251.19 g/mol
Exact Mass250.00
IUPAC Name2-[(4-bromothiolan-3-yl)methyl]oxolane
SMILESBrC1CSCC1CC1CCCO1
InChIInChI=1S/C9H15BrOS/c10-9-6-12-5-7(9)4-8-2-1-3-11-8/h7-9H,1-6H2
InChIKeyCXQIBPQAUMPGIF-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(4-bromothiolan-3-yl)methyl]oxolane?
The IUPAC name of 2-[(4-bromothiolan-3-yl)methyl]oxolane (CID 83190849) is 2-[(4-bromothiolan-3-yl)methyl]oxolane.
What is the SMILES notation for 2-[(4-bromothiolan-3-yl)methyl]oxolane?
The canonical SMILES for 2-[(4-bromothiolan-3-yl)methyl]oxolane is BrC1CSCC1CC1CCCO1.
What is the InChIKey of 2-[(4-bromothiolan-3-yl)methyl]oxolane?
The InChIKey is CXQIBPQAUMPGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrOS/c10-9-6-12-5-7(9)4-8-2-1-3-11-8/h7-9H,1-6H2.
What are the key properties of 2-[(4-bromothiolan-3-yl)methyl]oxolane?
2-[(4-bromothiolan-3-yl)methyl]oxolane has a molecular weight of 251.19 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiolan-3-yl)methyl]oxolane is sourced from PubChem (CID 83190849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).