3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one

C8H14O2S — CID 132551218

IUPAC3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one
SMILESCSCC1CC(C)(C)C(=O)O1
InChIInChI=1S/C8H14O2S/c1-8(2)4-6(5-11-3)10-7(8)9/h6H,4-5H2,1-3H3
InChIKeyKONADKYSXQTAEE-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.69
Rot. Bonds2

About 3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one

3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one (PubChem CID 132551218) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one
PubChem CID132551218
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one
SMILESCSCC1CC(C)(C)C(=O)O1
InChIInChI=1S/C8H14O2S/c1-8(2)4-6(5-11-3)10-7(8)9/h6H,4-5H2,1-3H3
InChIKeyKONADKYSXQTAEE-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Methylsulfanylmethyl)oxolan-2-one
CID 13539448
Ethyl 5-(tert-butylthio)-2,2-dimethyl-4-oxopentanoate
CID 3576811
Propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate
CID 19096304
3,5-Bis(tert-butylsulfanylmethyl)oxolan-2-one
CID 19378138
Ethyl 2-(2-tert-butyl-1,3-dithiolan-2-yl)acetate
CID 20313076
4,4-Dimethyl-5-(sulfanylmethyl)oxolan-2-one
CID 20623697
propan-2-yl (5R)-5-(acetylsulfanylmethyl)thiolane-3-carboxylate
CID 53790698
Propan-2-yl thiolane-2-carboxylate
CID 64982692
Ethyl 2-methylthiolane-2-carboxylate
CID 81002183
5-Methyl-4-methylsulfanyloxolan-2-one
CID 118642366
3-(Trimethyl-lambda4-sulfanyl)propyl 2,4,4-trimethylpentanoate
CID 123619579
5-Methyl-5-[(methylsulfanyl)methyl]oxolan-2-one
CID 141511117

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one?
The IUPAC name of 3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one (CID 132551218) is 3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one.
What is the SMILES notation for 3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one?
The canonical SMILES for 3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one is CSCC1CC(C)(C)C(=O)O1.
What is the InChIKey of 3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one?
The InChIKey is KONADKYSXQTAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-8(2)4-6(5-11-3)10-7(8)9/h6H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one?
3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one has a molecular weight of 174.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(methylsulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 132551218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).