2-phenylsulfanyl-1-oxaspiro[2.5]octane

C13H16OS — CID 15576573

IUPAC2-phenylsulfanyl-1-oxaspiro[2.5]octane
SMILESc1ccc(SC2OC23CCCCC3)cc1
InChIInChI=1S/C13H16OS/c1-3-7-11(8-4-1)15-12-13(14-12)9-5-2-6-10-13/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKeyCTVPQFYTWKKRCQ-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.84
Rot. Bonds2

About 2-phenylsulfanyl-1-oxaspiro[2.5]octane

2-phenylsulfanyl-1-oxaspiro[2.5]octane (PubChem CID 15576573) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name2-phenylsulfanyl-1-oxaspiro[2.5]octane
PubChem CID15576573
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name2-phenylsulfanyl-1-oxaspiro[2.5]octane
SMILESc1ccc(SC2OC23CCCCC3)cc1
InChIInChI=1S/C13H16OS/c1-3-7-11(8-4-1)15-12-13(14-12)9-5-2-6-10-13/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKeyCTVPQFYTWKKRCQ-UHFFFAOYSA-N
XLogP3.84
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.84
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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Related Compounds

(3R,4S)-3-methyl-4-phenylsulfanyl-1-oxaspiro[4.6]undecane
CID 11076707
2,2-dimethyl-3-phenylsulfanyloxirane
CID 87987628
(1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 10518754
2,2-bis(phenylsulfanyl)oxane
CID 14100930
(3R,4R)-4-hydroxy-3-methyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-2-one
CID 23253915
(2R,3R)-2-heptyl-3-phenylsulfanyl-1-oxaspiro[4.5]decan-4-one
CID 11792893
1-(2-phenylethynyl)-13-oxabicyclo[10.1.0]tridecane
CID 24806214
trans-(1R,2R)-2-phenylsulfanylcyclopentan-1-amine
CID 101053357
1-[(1-hydroxycyclohexyl)-phenylsulfanylmethyl]cyclohexan-1-ol
CID 15445550
(3R,4aS,8aS)-4a-methyl-3-phenylsulfanyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 134905809
methylimino-(1-oxaspiro[2.5]octan-2-yl)-oxo-phenyl-λ6-sulfane
CID 134928762
[2-chloro-2-(1-methylcyclohexyl)ethyl]benzene
CID 106828895

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-oxaspiro[2.5]octane?
The IUPAC name of 2-phenylsulfanyl-1-oxaspiro[2.5]octane (CID 15576573) is 2-phenylsulfanyl-1-oxaspiro[2.5]octane.
What is the SMILES notation for 2-phenylsulfanyl-1-oxaspiro[2.5]octane?
The canonical SMILES for 2-phenylsulfanyl-1-oxaspiro[2.5]octane is c1ccc(SC2OC23CCCCC3)cc1.
What is the InChIKey of 2-phenylsulfanyl-1-oxaspiro[2.5]octane?
The InChIKey is CTVPQFYTWKKRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-3-7-11(8-4-1)15-12-13(14-12)9-5-2-6-10-13/h1,3-4,7-8,12H,2,5-6,9-10H2.
What are the key properties of 2-phenylsulfanyl-1-oxaspiro[2.5]octane?
2-phenylsulfanyl-1-oxaspiro[2.5]octane has a molecular weight of 220.34 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-oxaspiro[2.5]octane is sourced from PubChem (CID 15576573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).