9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane

C12H21BrOS — CID 79923301

IUPAC9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESCC(CBr)CC1CCOC2(CCSC2)C1
InChIInChI=1S/C12H21BrOS/c1-10(8-13)6-11-2-4-14-12(7-11)3-5-15-9-12/h10-11H,2-9H2,1H3
InChIKeyUNWKQZQDSDQMJJ-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.71
Rot. Bonds3

About 9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane

9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 79923301) has the molecular formula C12H21BrOS and a molecular weight of 293.27 g/mol. Its IUPAC name is 9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane
PubChem CID79923301
Molecular FormulaC12H21BrOS
Molecular Weight293.27 g/mol
Exact Mass292.05
IUPAC Name9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESCC(CBr)CC1CCOC2(CCSC2)C1
InChIInChI=1S/C12H21BrOS/c1-10(8-13)6-11-2-4-14-12(7-11)3-5-15-9-12/h10-11H,2-9H2,1H3
InChIKeyUNWKQZQDSDQMJJ-UHFFFAOYSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.71
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-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane (CID 79923301) is 9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane is CC(CBr)CC1CCOC2(CCSC2)C1.
What is the InChIKey of 9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is UNWKQZQDSDQMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrOS/c1-10(8-13)6-11-2-4-14-12(7-11)3-5-15-9-12/h10-11H,2-9H2,1H3.
What are the key properties of 9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane?
9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 293.27 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 79923301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).