9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane

C13H23BrOS — CID 79924160

IUPAC9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane
SMILESCC(Br)CC(C)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H23BrOS/c1-10(7-11(2)14)12-3-5-15-13(8-12)4-6-16-9-13/h10-12H,3-9H2,1-2H3
InChIKeyAFEDMOGDBFBXTE-UHFFFAOYSA-N
MW307.30 g/mol
LogP4.10
Rot. Bonds3

About 9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane

9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 79924160) has the molecular formula C13H23BrOS and a molecular weight of 307.30 g/mol. Its IUPAC name is 9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane
PubChem CID79924160
Molecular FormulaC13H23BrOS
Molecular Weight307.30 g/mol
Exact Mass306.07
IUPAC Name9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane
SMILESCC(Br)CC(C)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H23BrOS/c1-10(7-11(2)14)12-3-5-15-13(8-12)4-6-16-9-13/h10-12H,3-9H2,1-2H3
InChIKeyAFEDMOGDBFBXTE-UHFFFAOYSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 54.10
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-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane (CID 79924160) is 9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane is CC(Br)CC(C)C1CCOC2(CCSC2)C1.
What is the InChIKey of 9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is AFEDMOGDBFBXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrOS/c1-10(7-11(2)14)12-3-5-15-13(8-12)4-6-16-9-13/h10-12H,3-9H2,1-2H3.
What are the key properties of 9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane?
9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 307.30 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 79924160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).