2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane

C14H18O2S — CID 117062912

IUPAC2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane
SMILESCC1CCCCC12OC2S(=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-11-7-5-6-10-14(11)13(16-14)17(15)12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3
InChIKeyCKHNBQGLDQTLNF-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.10
Rot. Bonds2

About 2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane

2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane (PubChem CID 117062912) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane
PubChem CID117062912
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane
SMILESCC1CCCCC12OC2S(=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-11-7-5-6-10-14(11)13(16-14)17(15)12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3
InChIKeyCKHNBQGLDQTLNF-UHFFFAOYSA-N
XLogP3.10
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane?
The IUPAC name of 2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane (CID 117062912) is 2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane.
What is the SMILES notation for 2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane?
The canonical SMILES for 2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane is CC1CCCCC12OC2S(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane?
The InChIKey is CKHNBQGLDQTLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-11-7-5-6-10-14(11)13(16-14)17(15)12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3.
What are the key properties of 2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane?
2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane has a molecular weight of 250.36 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-4-methyl-1-oxaspiro[2.5]octane is sourced from PubChem (CID 117062912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).