3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one

C13H22O2S — CID 79893882

IUPAC3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one
SMILESCCC(C(C)=O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H22O2S/c1-3-12(10(2)14)11-4-6-15-13(8-11)5-7-16-9-13/h11-12H,3-9H2,1-2H3
InChIKeyTUNFNDJBPIRAHQ-UHFFFAOYSA-N
MW242.38 g/mol
LogP2.90
Rot. Bonds3

About 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one

3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one (PubChem CID 79893882) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one.

Molecular Properties

Compound Name3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one
PubChem CID79893882
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one
SMILESCCC(C(C)=O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C13H22O2S/c1-3-12(10(2)14)11-4-6-15-13(8-11)5-7-16-9-13/h11-12H,3-9H2,1-2H3
InChIKeyTUNFNDJBPIRAHQ-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 52.90
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)butan-1-ol
CID 79912701
3-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentane-1,2-diol
CID 103459601
2-ethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,2-diol
CID 103449203
2-ethyl-2-methoxy-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine
CID 116760457
cyclobutyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79921485
2-(diethylamino)-2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-ol
CID 79910778
N-[cyclopentyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79914457
2-(aminomethyl)-3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-ol
CID 107443240
2-methoxy-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79915157
1-[hydroxy(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]-4-methylcyclohexan-1-ol
CID 103452227
(1-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 106830971
N-[(4-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79908697

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one?
The IUPAC name of 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one (CID 79893882) is 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one.
What is the SMILES notation for 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one?
The canonical SMILES for 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one is CCC(C(C)=O)C1CCOC2(CCSC2)C1.
What is the InChIKey of 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one?
The InChIKey is TUNFNDJBPIRAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-3-12(10(2)14)11-4-6-15-13(8-11)5-7-16-9-13/h11-12H,3-9H2,1-2H3.
What are the key properties of 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one?
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one has a molecular weight of 242.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one is sourced from PubChem (CID 79893882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).