(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

C17H22O2S — CID 115788211

IUPAC(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESCc1ccc(C(=O)C2CCOC3(CCSC3)C2)c(C)c1
InChIInChI=1S/C17H22O2S/c1-12-3-4-15(13(2)9-12)16(18)14-5-7-19-17(10-14)6-8-20-11-17/h3-4,9,14H,5-8,10-11H2,1-2H3
InChIKeyPALIOGYWHIYJJE-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.79
Rot. Bonds2

About (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone

(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (PubChem CID 115788211) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
PubChem CID115788211
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
SMILESCc1ccc(C(=O)C2CCOC3(CCSC3)C2)c(C)c1
InChIInChI=1S/C17H22O2S/c1-12-3-4-15(13(2)9-12)16(18)14-5-7-19-17(10-14)6-8-20-11-17/h3-4,9,14H,5-8,10-11H2,1-2H3
InChIKeyPALIOGYWHIYJJE-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-difluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79922329
(4-chloro-2-fluorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921860
(2-fluoro-4-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 81299046
(2-fluoro-4-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787768
(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788424
(3-ethyl-6-methylpyridazin-4-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 105119728
(2-amino-5-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 116602697
(6-methoxypyridazin-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 103373092
2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 79909425
furan-3-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921246
(2-fluoro-5-methylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787788
(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-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone (CID 115788211) is (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is Cc1ccc(C(=O)C2CCOC3(CCSC3)C2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
The InChIKey is PALIOGYWHIYJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-12-3-4-15(13(2)9-12)16(18)14-5-7-19-17(10-14)6-8-20-11-17/h3-4,9,14H,5-8,10-11H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone?
(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone has a molecular weight of 290.43 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 115788211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).