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

C17H22O2S2 — CID 79909425

IUPAC2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
SMILESCc1ccc(SCC(=O)C2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C17H22O2S2/c1-13-2-4-15(5-3-13)21-11-16(18)14-6-8-19-17(10-14)7-9-20-12-17/h2-5,14H,6-12H2,1H3
InChIKeyRXWWJQFOALTYGQ-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.96
Rot. Bonds4

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

2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone (PubChem CID 79909425) has the molecular formula C17H22O2S2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
PubChem CID79909425
Molecular FormulaC17H22O2S2
Molecular Weight322.49 g/mol
Exact Mass322.11
IUPAC Name2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
SMILESCc1ccc(SCC(=O)C2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C17H22O2S2/c1-13-2-4-15(5-3-13)21-11-16(18)14-6-8-19-17(10-14)7-9-20-12-17/h2-5,14H,6-12H2,1H3
InChIKeyRXWWJQFOALTYGQ-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)sulfanylethanone
CID 79909424
(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788211
2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 79913122
4-amino-4-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-one
CID 116571485
(6-methoxypyridazin-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 103373092
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
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one
CID 115788081
2-(3-chlorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909435
3-(tert-butylamino)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
CID 116558037
furan-3-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921246
(5-ethylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788169

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone (CID 79909425) is 2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone is Cc1ccc(SCC(=O)C2CCOC3(CCSC3)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone?
The InChIKey is RXWWJQFOALTYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S2/c1-13-2-4-15(5-3-13)21-11-16(18)14-6-8-19-17(10-14)7-9-20-12-17/h2-5,14H,6-12H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone?
2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone has a molecular weight of 322.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone is sourced from PubChem (CID 79909425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).