1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone

C16H20O2S2 — CID 79923079

IUPAC1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(SC2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C16H20O2S2/c1-12(17)13-2-4-14(5-3-13)20-15-6-8-18-16(10-15)7-9-19-11-16/h2-5,15H,6-11H2,1H3
InChIKeyAURRIDWGBBBGDY-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.04
Rot. Bonds3

About 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone

1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone (PubChem CID 79923079) has the molecular formula C16H20O2S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone
PubChem CID79923079
Molecular FormulaC16H20O2S2
Molecular Weight308.47 g/mol
Exact Mass308.09
IUPAC Name1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(SC2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C16H20O2S2/c1-12(17)13-2-4-14(5-3-13)20-15-6-8-18-16(10-15)7-9-19-11-16/h2-5,15H,6-11H2,1H3
InChIKeyAURRIDWGBBBGDY-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone with MolForge

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Related Compounds

4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)thiophene-2-carboxylic acid
CID 79904240
1-[3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanol
CID 79922560
4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
CID 79904708
4-bromo-2-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
CID 115381939
2-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906440
2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 79909425
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 79911996
[3-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfanyl)phenyl]methanamine
CID 79922948
1-(4-cyclohexylsulfanylphenyl)ethanone
CID 60885973
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-2-amine
CID 79906078
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propan-1-ol
CID 79899699
(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788211

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone (CID 79923079) is 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone is CC(=O)c1ccc(SC2CCOC3(CCSC3)C2)cc1.
What is the InChIKey of 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone?
The InChIKey is AURRIDWGBBBGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S2/c1-12(17)13-2-4-14(5-3-13)20-15-6-8-18-16(10-15)7-9-19-11-16/h2-5,15H,6-11H2,1H3.
What are the key properties of 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone?
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone has a molecular weight of 308.47 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 79923079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).