3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one

C12H20O2S — CID 151758897

IUPAC3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one
SMILESCCCC1CCC2(CC1)OC(=O)C(C)S2
InChIInChI=1S/C12H20O2S/c1-3-4-10-5-7-12(8-6-10)14-11(13)9(2)15-12/h9-10H,3-8H2,1-2H3
InChIKeyRQDDZQNKJZHCRR-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.35
Rot. Bonds2

About 3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one

3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one (PubChem CID 151758897) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one
PubChem CID151758897
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one
SMILESCCCC1CCC2(CC1)OC(=O)C(C)S2
InChIInChI=1S/C12H20O2S/c1-3-4-10-5-7-12(8-6-10)14-11(13)9(2)15-12/h9-10H,3-8H2,1-2H3
InChIKeyRQDDZQNKJZHCRR-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8,8-Dimethyl-1-oxa-4-thiaspiro[4.5]decan-2-one
CID 139347546
8-Pentyl-1-oxa-4-thiaspiro[4.5]decan-2-one
CID 139347698
8-Ethyl-1-oxa-4-thiaspiro[4.5]decan-2-one
CID 139347700
8-Propyl-1-oxa-4-thiaspiro[4.5]decan-2-one
CID 149960009
8-Ethyl-3-methyl-1-oxa-4-thiaspiro[4.5]decan-2-one
CID 151193219
2-Cyclohexylpropan-2-yl 3-methylsulfanylpropanoate
CID 57977201
8-Tert-butyl-1-oxa-4-thiaspiro[4.5]decan-2-one
CID 85898714
(1-Propan-2-ylsulfanylcyclohexyl)methyl 2-methylpropanoate
CID 141682759
Ethyl 2-[(4-methoxycyclohexyl)methylsulfanyl]-2-methylpropanoate
CID 143964651
Methyl 2-methyl-3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)propanoate
CID 102846404
Methyl 3-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)butanoate
CID 113744231
3-Cyclohexylpropyl 3-methylsulfanylpropanoate
CID 121559789

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
The IUPAC name of 3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one (CID 151758897) is 3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
The canonical SMILES for 3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one is CCCC1CCC2(CC1)OC(=O)C(C)S2.
What is the InChIKey of 3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
The InChIKey is RQDDZQNKJZHCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-3-4-10-5-7-12(8-6-10)14-11(13)9(2)15-12/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one?
3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one has a molecular weight of 228.36 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-propyl-1-oxa-4-thiaspiro[4.5]decan-2-one is sourced from PubChem (CID 151758897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).