1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one

C6H10O2 — CID 15197386

IUPAC1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1O[C@@H]1C
InChIInChI=1S/C6H10O2/c1-3-5(7)6-4(2)8-6/h4,6H,3H2,1-2H3/t4-,6+/m1/s1
InChIKeyAYDFAMFONQBYIC-XINAWCOVSA-N
MW114.14 g/mol
LogP0.75
Rot. Bonds2

About 1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one

1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one (PubChem CID 15197386) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one
PubChem CID15197386
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one
SMILESCCC(=O)[C@H]1O[C@@H]1C
InChIInChI=1S/C6H10O2/c1-3-5(7)6-4(2)8-6/h4,6H,3H2,1-2H3/t4-,6+/m1/s1
InChIKeyAYDFAMFONQBYIC-XINAWCOVSA-N
XLogP0.75
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-Methyloxolan-3-one
CID 520667
1-Propanone, 1-(3-methyl-2-oxiranyl)-
CID 110785
3,4-Epoxy-2-pentanone
CID 28429
Dihydro-2,5-dimethylfuran-3(2H)-one
CID 118104
trans-2,3-Epoxyhexanal
CID 5324180
2,5-Anhydro-1,6-dideoxy-3,4-hexodiulose
CID 10154060
2-Ethyltetrahydro-3-furanone
CID 14919824
1-(3-Ethyloxiran-2-yl)ethan-1-one
CID 28430
(2R,3S)-3-propyloxirane-2-carbaldehyde
CID 11094576
3,4-Epoxyheptan-2-one
CID 11228807
trans-2-Acetyl-3-methyloxirane
CID 12295835
1-[3-(Propan-2-yl)oxiran-2-yl]ethan-1-one
CID 12408076

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one?
The IUPAC name of 1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one (CID 15197386) is 1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one is CCC(=O)[C@H]1O[C@@H]1C.
What is the InChIKey of 1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one?
The InChIKey is AYDFAMFONQBYIC-XINAWCOVSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-5(7)6-4(2)8-6/h4,6H,3H2,1-2H3/t4-,6+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one?
1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one has a molecular weight of 114.14 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-methyloxiran-2-yl]propan-1-one is sourced from PubChem (CID 15197386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).