1-(3-Ethyloxiran-2-yl)ethan-1-one

CAS Number: 017257-81-7
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CCC1OC1C(C)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C6H10O2
Molecular Weight
114.143
Drug-likeness
0.9106
CAS
017257-81-7
InChI key
MXXCXQDATRPYND-UHFFFAOYSA-N
SMILES
CCC1OC1C(C)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: high
PropertyValue
CAS Number 017257-81-7
Molecule Name 1-(3-Ethyloxiran-2-yl)ethan-1-one
Molecular Formula C6H10O2
SMILES CCC1OC1C(C)=O
InChI InChI=1S/C6H10O2/c1-3-5-6(8-5)4(2)7/h5-6H,3H2,1-2H3
InChI Key MXXCXQDATRPYND-UHFFFAOYSA-N
CanonicalSyTyLFy f0a0fbd27736570a
TotalMolweight 114.143
Molecular Weight 114.143
MonoisotopicMass 114.06808
CLogP 0.3672
CLogS -1.399
H Acceptors 2
TotalSurfaceArea 98.68
Relative PSA 0.31101
PolarSurfaceArea 29.6
Drug-likeness 0.9106
Mutagenic none
Tumorigenic none
Reproductive Effective high
Irritant none
Nasty Functions oxiran/aziridine
Shape Index 0.75
Molecula Flexibility 0.5664
Molecular Complexity 0.73611
Fragments 1
Non HAtoms 8
NonCHAtoms 2
Electronegative Atoms 2
StereoCenters 2
Rotatable Bond 2
Rings Closures 1
Small Rings 1
Sp3Atoms 6
StereoCon unknown chirality

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