1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one

C18H24O2S — CID 115788081

IUPAC1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)C1CCOC2(CCSC2)C1)c1ccccc1
InChIInChI=1S/C18H24O2S/c1-2-16(14-6-4-3-5-7-14)17(19)15-8-10-20-18(12-15)9-11-21-13-18/h3-7,15-16H,2,8-13H2,1H3
InChIKeyNEFMTUZORSYBQJ-UHFFFAOYSA-N
MW304.45 g/mol
LogP4.05
Rot. Bonds4

About 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one

1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one (PubChem CID 115788081) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one
PubChem CID115788081
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)C1CCOC2(CCSC2)C1)c1ccccc1
InChIInChI=1S/C18H24O2S/c1-2-16(14-6-4-3-5-7-14)17(19)15-8-10-20-18(12-15)9-11-21-13-18/h3-7,15-16H,2,8-13H2,1H3
InChIKeyNEFMTUZORSYBQJ-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-one
CID 115788152
6-oxa-2-thiaspiro[4.5]decan-9-yl-(1-phenylcyclopropyl)methanone
CID 79908896
2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 116584069
(5-ethylthiophen-2-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788169
2-amino-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylpropan-1-one
CID 116564038
3-amino-2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
CID 116564639
2-amino-1-(6-oxaspiro[4.5]decan-9-yl)-2-phenylethanone
CID 116551165
1-benzothiophen-2-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788238
1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea
CID 98793521
2-(4-methylphenyl)sulfanyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanone
CID 79909425
1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-2-phenylethane-1,2-diol
CID 103459513
1-(oxan-3-yl)-2-phenylbutan-1-one
CID 107138534

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one (CID 115788081) is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one is CCC(C(=O)C1CCOC2(CCSC2)C1)c1ccccc1.
What is the InChIKey of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one?
The InChIKey is NEFMTUZORSYBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2S/c1-2-16(14-6-4-3-5-7-14)17(19)15-8-10-20-18(12-15)9-11-21-13-18/h3-7,15-16H,2,8-13H2,1H3.
What are the key properties of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one?
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one has a molecular weight of 304.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 115788081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).