ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one

C13H24O3S — CID 143823311

IUPACethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one
SMILESCC.CSCCC1OC2(CCCCC2)OC1=O
InChIInChI=1S/C11H18O3S.C2H6/c1-15-8-5-9-10(12)14-11(13-9)6-3-2-4-7-11;1-2/h9H,2-8H2,1H3;1-2H3
InChIKeyQRPGKJZTDFZIBP-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.37
Rot. Bonds3

About ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one

ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one (PubChem CID 143823311) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one.

Molecular Properties

Compound Nameethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one
PubChem CID143823311
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Nameethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one
SMILESCC.CSCCC1OC2(CCCCC2)OC1=O
InChIInChI=1S/C11H18O3S.C2H6/c1-15-8-5-9-10(12)14-11(13-9)6-3-2-4-7-11;1-2/h9H,2-8H2,1H3;1-2H3
InChIKeyQRPGKJZTDFZIBP-UHFFFAOYSA-N
XLogP3.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one
CID 57747487
2-(2-Methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one
CID 57747491
2-Ethyl-2-methyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one
CID 57747497
S-(1,4-dioxaspiro[4.5]decan-3-ylmethyl) ethanethioate
CID 137393970
2-(2-Methylsulfanylethyl)-1,4-dioxaspiro[4.5]decane-3-carboxylic acid
CID 138517746
(5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 142715379
2-Sulfanylethyl 2-cyclohexyloxycarbonyloxypropanoate
CID 142769948
2-Hexyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one
CID 176555220
2-(2-Methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one
CID 176555225

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one?
The IUPAC name of ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one (CID 143823311) is ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one.
What is the SMILES notation for ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one?
The canonical SMILES for ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one is CC.CSCCC1OC2(CCCCC2)OC1=O.
What is the InChIKey of ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one?
The InChIKey is QRPGKJZTDFZIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S.C2H6/c1-15-8-5-9-10(12)14-11(13-9)6-3-2-4-7-11;1-2/h9H,2-8H2,1H3;1-2H3.
What are the key properties of ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one?
ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one has a molecular weight of 260.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one is sourced from PubChem (CID 143823311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).