2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone

C18H24O2S — CID 79909423

IUPAC2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
SMILESCc1ccc(SCC(=O)C2CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C18H24O2S/c1-14-4-6-16(7-5-14)21-13-17(19)15-8-11-20-18(12-15)9-2-3-10-18/h4-7,15H,2-3,8-13H2,1H3
InChIKeyNAKXKQWHKOQSPM-UHFFFAOYSA-N
MW304.45 g/mol
LogP4.40
Rot. Bonds4

About 2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone

2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone (PubChem CID 79909423) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
PubChem CID79909423
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
SMILESCc1ccc(SCC(=O)C2CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C18H24O2S/c1-14-4-6-16(7-5-14)21-13-17(19)15-8-11-20-18(12-15)9-2-3-10-18/h4-7,15H,2-3,8-13H2,1H3
InChIKeyNAKXKQWHKOQSPM-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone (CID 79909423) is 2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone is Cc1ccc(SCC(=O)C2CCOC3(CCCC3)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone?
The InChIKey is NAKXKQWHKOQSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2S/c1-14-4-6-16(7-5-14)21-13-17(19)15-8-11-20-18(12-15)9-2-3-10-18/h4-7,15H,2-3,8-13H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone?
2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone has a molecular weight of 304.45 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone is sourced from PubChem (CID 79909423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).