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

C14H25BrOS — CID 79922654

IUPAC9-(3-bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESCC(C)C(Br)CCC1CCOC2(CCSC2)C1
InChIInChI=1S/C14H25BrOS/c1-11(2)13(15)4-3-12-5-7-16-14(9-12)6-8-17-10-14/h11-13H,3-10H2,1-2H3
InChIKeySAEIIWNGCCKJFD-UHFFFAOYSA-N
MW321.32 g/mol
LogP4.49
Rot. Bonds4

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

9-(3-bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane (PubChem CID 79922654) has the molecular formula C14H25BrOS and a molecular weight of 321.32 g/mol. Its IUPAC name is 9-(3-bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane.

Molecular Properties

Compound Name9-(3-bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane
PubChem CID79922654
Molecular FormulaC14H25BrOS
Molecular Weight321.32 g/mol
Exact Mass320.08
IUPAC Name9-(3-bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane
SMILESCC(C)C(Br)CCC1CCOC2(CCSC2)C1
InChIInChI=1S/C14H25BrOS/c1-11(2)13(15)4-3-12-5-7-16-14(9-12)6-8-17-10-14/h11-13H,3-10H2,1-2H3
InChIKeySAEIIWNGCCKJFD-UHFFFAOYSA-N
XLogP4.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 54.49
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-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane?
The IUPAC name of 9-(3-bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane (CID 79922654) is 9-(3-bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane.
What is the SMILES notation for 9-(3-bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane?
The canonical SMILES for 9-(3-bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane is CC(C)C(Br)CCC1CCOC2(CCSC2)C1.
What is the InChIKey of 9-(3-bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane?
The InChIKey is SAEIIWNGCCKJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrOS/c1-11(2)13(15)4-3-12-5-7-16-14(9-12)6-8-17-10-14/h11-13H,3-10H2,1-2H3.
What are the key properties of 9-(3-bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane?
9-(3-bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane has a molecular weight of 321.32 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane is sourced from PubChem (CID 79922654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).