4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one

C7H12O2S — CID 20623697

IUPAC4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one
SMILESCC1(C)CC(=O)OC1CS
InChIInChI=1S/C7H12O2S/c1-7(2)3-6(8)9-5(7)4-10/h5,10H,3-4H2,1-2H3
InChIKeyCHRCXYVNUFGWHO-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.26
Rot. Bonds1

About 4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one

4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one (PubChem CID 20623697) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one
PubChem CID20623697
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one
SMILESCC1(C)CC(=O)OC1CS
InChIInChI=1S/C7H12O2S/c1-7(2)3-6(8)9-5(7)4-10/h5,10H,3-4H2,1-2H3
InChIKeyCHRCXYVNUFGWHO-UHFFFAOYSA-N
XLogP1.26
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Thio-4-pentanolide
CID 23652099
4,4,5-Trimethyloxolan-2-one
CID 12773392
5-(Sulfanylmethyl)oxolan-2-one
CID 20623972
(5R)-4,4,5-trimethyloxolan-2-one
CID 57998931
3,3-Dimethyl-5-(methylsulfanylmethyl)oxolan-2-one
CID 132551218
Valeric acid, 4-hydroxy-3-mercapto-, gamma-lactone
CID 143325
(5S)-3,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one
CID 134854591
4-Methyl-3,5-bis(sulfanylmethyl)oxolan-2-one
CID 19096332
2,4-Bis(mercaptomethyl)-4-butanolide
CID 19378144
(3R,4S)-4-methyl-3,5-bis(sulfanylmethyl)oxolan-2-one
CID 22850705
(3R,5R)-3,5-bis(sulfanylmethyl)oxolan-2-one
CID 22850706
(3R,5S)-3,5-bis(sulfanylmethyl)oxolan-2-one
CID 22850708

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one?
The IUPAC name of 4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one (CID 20623697) is 4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one.
What is the SMILES notation for 4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one?
The canonical SMILES for 4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one is CC1(C)CC(=O)OC1CS.
What is the InChIKey of 4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one?
The InChIKey is CHRCXYVNUFGWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-7(2)3-6(8)9-5(7)4-10/h5,10H,3-4H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one?
4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one has a molecular weight of 160.24 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(sulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 20623697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).