1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone

C17H22O3S — CID 79909424

IUPAC1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)C2CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C17H22O3S/c1-13-2-4-15(5-3-13)21-11-16(18)14-6-8-20-17(10-14)7-9-19-12-17/h2-5,14H,6-12H2,1H3
InChIKeyIEFJZMCIRCVDBD-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.24
Rot. Bonds4

About 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone

1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone (PubChem CID 79909424) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone
PubChem CID79909424
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)C2CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C17H22O3S/c1-13-2-4-15(5-3-13)21-11-16(18)14-6-8-20-17(10-14)7-9-19-12-17/h2-5,14H,6-12H2,1H3
InChIKeyIEFJZMCIRCVDBD-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 79909425
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone
CID 79921686
2-(3,5-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79908661
2-(3,4-dimethylphenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 79908876
3-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)propan-1-one
CID 116550718
2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 116549498
(2-chloro-4-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 106865081
1-(2,6-dioxaspiro[4.5]decan-9-yl)-4-methylpentan-1-one
CID 79913667
2-(2-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909414
2-(3-bromophenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921263
2-(3-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909417
2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909435

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone?
The IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone (CID 79909424) is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone is Cc1ccc(SCC(=O)C2CCOC3(CCOC3)C2)cc1.
What is the InChIKey of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone?
The InChIKey is IEFJZMCIRCVDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-13-2-4-15(5-3-13)21-11-16(18)14-6-8-20-17(10-14)7-9-19-12-17/h2-5,14H,6-12H2,1H3.
What are the key properties of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone?
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone has a molecular weight of 306.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone is sourced from PubChem (CID 79909424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).