2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one

C10H16O3S — CID 176555225

IUPAC2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one
SMILESCSCCC1OC2(CCCC2)OC1=O
InChIInChI=1S/C10H16O3S/c1-14-7-4-8-9(11)13-10(12-8)5-2-3-6-10/h8H,2-7H2,1H3
InChIKeyBKTLDFMHPDQQTJ-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.95
Rot. Bonds3

About 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one

2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one (PubChem CID 176555225) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one
PubChem CID176555225
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one
SMILESCSCCC1OC2(CCCC2)OC1=O
InChIInChI=1S/C10H16O3S/c1-14-7-4-8-9(11)13-10(12-8)5-2-3-6-10/h8H,2-7H2,1H3
InChIKeyBKTLDFMHPDQQTJ-UHFFFAOYSA-N
XLogP1.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.95
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-Tert-butyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one
CID 57747496
2-Ethyl-2-methyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one
CID 57747497
(5R)-5-(2-ethylsulfanylethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 142715379
Ethane;2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.5]decan-3-one
CID 143823311
2-Hexyl-5-(2-methylsulfanylethyl)-1,3-dioxolan-4-one
CID 176555220
Methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-2-methylpropanoate
CID 66114442
Methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate
CID 66116192
3-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid
CID 66138265
2-(1,4-Dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoic acid
CID 105352975

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one?
The IUPAC name of 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one (CID 176555225) is 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one.
What is the SMILES notation for 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one?
The canonical SMILES for 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one is CSCCC1OC2(CCCC2)OC1=O.
What is the InChIKey of 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one?
The InChIKey is BKTLDFMHPDQQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-14-7-4-8-9(11)13-10(12-8)5-2-3-6-10/h8H,2-7H2,1H3.
What are the key properties of 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one?
2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one has a molecular weight of 216.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)-1,4-dioxaspiro[4.4]nonan-3-one is sourced from PubChem (CID 176555225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).