4-[(4-bromothiolan-3-yl)methyl]oxane

C10H17BrOS — CID 83190302

IUPAC4-[(4-bromothiolan-3-yl)methyl]oxane
SMILESBrC1CSCC1CC1CCOCC1
InChIInChI=1S/C10H17BrOS/c11-10-7-13-6-9(10)5-8-1-3-12-4-2-8/h8-10H,1-7H2
InChIKeyDGKMNRZEUFTJDU-UHFFFAOYSA-N
MW265.22 g/mol
LogP2.93
Rot. Bonds2

About 4-[(4-bromothiolan-3-yl)methyl]oxane

4-[(4-bromothiolan-3-yl)methyl]oxane (PubChem CID 83190302) has the molecular formula C10H17BrOS and a molecular weight of 265.22 g/mol. Its IUPAC name is 4-[(4-bromothiolan-3-yl)methyl]oxane.

Molecular Properties

Compound Name4-[(4-bromothiolan-3-yl)methyl]oxane
PubChem CID83190302
Molecular FormulaC10H17BrOS
Molecular Weight265.22 g/mol
Exact Mass264.02
IUPAC Name4-[(4-bromothiolan-3-yl)methyl]oxane
SMILESBrC1CSCC1CC1CCOCC1
InChIInChI=1S/C10H17BrOS/c11-10-7-13-6-9(10)5-8-1-3-12-4-2-8/h8-10H,1-7H2
InChIKeyDGKMNRZEUFTJDU-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 52.93
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 4-[(4-bromothiolan-3-yl)methyl]oxane?
The IUPAC name of 4-[(4-bromothiolan-3-yl)methyl]oxane (CID 83190302) is 4-[(4-bromothiolan-3-yl)methyl]oxane.
What is the SMILES notation for 4-[(4-bromothiolan-3-yl)methyl]oxane?
The canonical SMILES for 4-[(4-bromothiolan-3-yl)methyl]oxane is BrC1CSCC1CC1CCOCC1.
What is the InChIKey of 4-[(4-bromothiolan-3-yl)methyl]oxane?
The InChIKey is DGKMNRZEUFTJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrOS/c11-10-7-13-6-9(10)5-8-1-3-12-4-2-8/h8-10H,1-7H2.
What are the key properties of 4-[(4-bromothiolan-3-yl)methyl]oxane?
4-[(4-bromothiolan-3-yl)methyl]oxane has a molecular weight of 265.22 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiolan-3-yl)methyl]oxane is sourced from PubChem (CID 83190302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).