9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane

C13H21BrOS — CID 79919795

IUPAC9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESBrC1CCCC1C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H21BrOS/c14-12-3-1-2-11(12)10-4-6-15-13(8-10)5-7-16-9-13/h10-12H,1-9H2
InChIKeyVGGZFCFSHWYXFW-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.85
Rot. Bonds1

About 9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane

9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 79919795) has the molecular formula C13H21BrOS and a molecular weight of 305.28 g/mol. Its IUPAC name is 9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane
PubChem CID79919795
Molecular FormulaC13H21BrOS
Molecular Weight305.28 g/mol
Exact Mass304.05
IUPAC Name9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESBrC1CCCC1C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H21BrOS/c14-12-3-1-2-11(12)10-4-6-15-13(8-10)5-7-16-9-13/h10-12H,1-9H2
InChIKeyVGGZFCFSHWYXFW-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.85
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 9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane (CID 79919795) is 9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane is BrC1CCCC1C1CCOC2(CCSC2)C1.
What is the InChIKey of 9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is VGGZFCFSHWYXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrOS/c14-12-3-1-2-11(12)10-4-6-15-13(8-10)5-7-16-9-13/h10-12H,1-9H2.
What are the key properties of 9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane?
9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 305.28 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 79919795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).