9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane

C15H27BrOS — CID 79923800

IUPAC9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESCC(C)(C)C(Br)CCC1CCOC2(CCSC2)C1
InChIInChI=1S/C15H27BrOS/c1-14(2,3)13(16)5-4-12-6-8-17-15(10-12)7-9-18-11-15/h12-13H,4-11H2,1-3H3
InChIKeyQSLVJYJUTRSSIL-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.88
Rot. Bonds3

About 9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane

9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 79923800) has the molecular formula C15H27BrOS and a molecular weight of 335.35 g/mol. Its IUPAC name is 9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane
PubChem CID79923800
Molecular FormulaC15H27BrOS
Molecular Weight335.35 g/mol
Exact Mass334.10
IUPAC Name9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESCC(C)(C)C(Br)CCC1CCOC2(CCSC2)C1
InChIInChI=1S/C15H27BrOS/c1-14(2,3)13(16)5-4-12-6-8-17-15(10-12)7-9-18-11-15/h12-13H,4-11H2,1-3H3
InChIKeyQSLVJYJUTRSSIL-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.88
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-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane (CID 79923800) is 9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane is CC(C)(C)C(Br)CCC1CCOC2(CCSC2)C1.
What is the InChIKey of 9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is QSLVJYJUTRSSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrOS/c1-14(2,3)13(16)5-4-12-6-8-17-15(10-12)7-9-18-11-15/h12-13H,4-11H2,1-3H3.
What are the key properties of 9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane?
9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 335.35 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 79923800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).