3-ethanethioyl-5-methyloxolan-2-one

C7H10O2S — CID 134985857

IUPAC3-ethanethioyl-5-methyloxolan-2-one
SMILESCC(=S)C1CC(C)OC1=O
InChIInChI=1S/C7H10O2S/c1-4-3-6(5(2)10)7(8)9-4/h4,6H,3H2,1-2H3
InChIKeyMRQBBGBJNSNZCY-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.33
Rot. Bonds1

About 3-ethanethioyl-5-methyloxolan-2-one

3-ethanethioyl-5-methyloxolan-2-one (PubChem CID 134985857) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 3-ethanethioyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-ethanethioyl-5-methyloxolan-2-one
PubChem CID134985857
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name3-ethanethioyl-5-methyloxolan-2-one
SMILESCC(=S)C1CC(C)OC1=O
InChIInChI=1S/C7H10O2S/c1-4-3-6(5(2)10)7(8)9-4/h4,6H,3H2,1-2H3
InChIKeyMRQBBGBJNSNZCY-UHFFFAOYSA-N
XLogP1.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-5-methyl-2-oxooxolane-3-carboxylic acid
CID 129375031
5-methyl-3-(2-methylpropanoyl)oxolan-2-one
CID 134895477
(3R,5S)-3,5-dimethyloxolan-2-one
CID 5324164
(3S)-3-(hydroxymethyl)-5-methyloxolan-2-one
CID 70587872
5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one
CID 150133301
5-methyl-3-propan-2-yloxolan-2-one
CID 29717
(3R,5R)-5-methyl-3-methylsulfanyloxolan-2-one
CID 10877260
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate
CID 94870764
(3S,5S)-5-methyl-3-(trifluoromethyl)oxolan-2-one
CID 7159230
[[2-[(3S,5S)-5-methyl-2-oxooxolan-3-yl]acetyl]amino]thiourea
CID 845178
4-methyl-3-oxabicyclo[4.3.2]undecan-2-one
CID 123229983
(2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one
CID 11030833

Frequently Asked Questions

What is the IUPAC name of 3-ethanethioyl-5-methyloxolan-2-one?
The IUPAC name of 3-ethanethioyl-5-methyloxolan-2-one (CID 134985857) is 3-ethanethioyl-5-methyloxolan-2-one.
What is the SMILES notation for 3-ethanethioyl-5-methyloxolan-2-one?
The canonical SMILES for 3-ethanethioyl-5-methyloxolan-2-one is CC(=S)C1CC(C)OC1=O.
What is the InChIKey of 3-ethanethioyl-5-methyloxolan-2-one?
The InChIKey is MRQBBGBJNSNZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-4-3-6(5(2)10)7(8)9-4/h4,6H,3H2,1-2H3.
What are the key properties of 3-ethanethioyl-5-methyloxolan-2-one?
3-ethanethioyl-5-methyloxolan-2-one has a molecular weight of 158.22 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanethioyl-5-methyloxolan-2-one is sourced from PubChem (CID 134985857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).