1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one

C17H22O3S — CID 115495256

IUPAC1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OC2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C17H22O3S/c1-13(18)10-14-2-4-15(5-3-14)20-16-6-8-19-17(11-16)7-9-21-12-17/h2-5,16H,6-12H2,1H3
InChIKeyCBANWNOYOCOVBR-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.25
Rot. Bonds4

About 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one

1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one (PubChem CID 115495256) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one
PubChem CID115495256
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OC2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C17H22O3S/c1-13(18)10-14-2-4-15(5-3-14)20-16-6-8-19-17(11-16)7-9-21-12-17/h2-5,16H,6-12H2,1H3
InChIKeyCBANWNOYOCOVBR-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-methylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79923057
9-(4-tert-butylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79907628
4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzenesulfonamide
CID 79900572
9-[4-(3-chloroprop-1-ynyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane
CID 79907895
9-[3-(chloromethyl)phenoxy]-6-oxa-2-thiaspiro[4.5]decane
CID 79894617
9-(2-bromo-4-methoxyphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 104707464
2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79904501
4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898978
[5-chloro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79893844
9-(2,4-dimethylphenoxy)-6-oxa-2-thiaspiro[4.5]decane
CID 79924175
2-(4-chlorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 79913122
4-[4-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]butan-2-ol
CID 79899058

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one?
The IUPAC name of 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one (CID 115495256) is 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one?
The canonical SMILES for 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one is CC(=O)Cc1ccc(OC2CCOC3(CCSC3)C2)cc1.
What is the InChIKey of 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one?
The InChIKey is CBANWNOYOCOVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-13(18)10-14-2-4-15(5-3-14)20-16-6-8-19-17(11-16)7-9-21-12-17/h2-5,16H,6-12H2,1H3.
What are the key properties of 1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one?
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]propan-2-one has a molecular weight of 306.43 g/mol, XLogP of 3.25, 4 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-yloxy)phenyl]propan-2-one is sourced from PubChem (CID 115495256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).