(2R,3S)-2-(2-chloroethyl)-3-methyloxirane

C5H9ClO — CID 55302977

IUPAC(2R,3S)-2-(2-chloroethyl)-3-methyloxirane
SMILESC[C@@H]1O[C@@H]1CCCl
InChIInChI=1S/C5H9ClO/c1-4-5(7-4)2-3-6/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyDDLQNHHSWYGUDU-CRCLSJGQSA-N
MW120.58 g/mol
LogP1.40
Rot. Bonds2

About (2R,3S)-2-(2-chloroethyl)-3-methyloxirane

(2R,3S)-2-(2-chloroethyl)-3-methyloxirane (PubChem CID 55302977) has the molecular formula C5H9ClO and a molecular weight of 120.58 g/mol. Its IUPAC name is (2R,3S)-2-(2-chloroethyl)-3-methyloxirane.

Molecular Properties

Compound Name(2R,3S)-2-(2-chloroethyl)-3-methyloxirane
PubChem CID55302977
Molecular FormulaC5H9ClO
Molecular Weight120.58 g/mol
Exact Mass120.03
IUPAC Name(2R,3S)-2-(2-chloroethyl)-3-methyloxirane
SMILESC[C@@H]1O[C@@H]1CCCl
InChIInChI=1S/C5H9ClO/c1-4-5(7-4)2-3-6/h4-5H,2-3H2,1H3/t4-,5+/m0/s1
InChIKeyDDLQNHHSWYGUDU-CRCLSJGQSA-N
XLogP1.40
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.58
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-methyl-3-propyloxirane
CID 22844896
4-(3-methyloxiran-2-yl)butan-1-ol
CID 78061646
(3S)-2-hexyl-3-methyloxirane
CID 22212703
(3S)-2-heptyl-3-methyloxirane
CID 22212077
(2S,3R)-2-methyl-3-nonyloxirane
CID 71399054
(2S,3R,5S)-2-(chloromethyl)-5-methyloxolane-3,4-diol
CID 88976562
2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol
CID 87302683
5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile
CID 125493996
2-(3-methoxybutyl)-3-methyloxirane
CID 88560295
2-(3-fluorohexyl)-3-methyloxirane
CID 152684716
2-methyl-4-(3-methyloxiran-2-yl)butanal
CID 89097955
1-(2-chloroethyl)-2-methylcyclopropane
CID 13040280

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2-chloroethyl)-3-methyloxirane?
The IUPAC name of (2R,3S)-2-(2-chloroethyl)-3-methyloxirane (CID 55302977) is (2R,3S)-2-(2-chloroethyl)-3-methyloxirane.
What is the SMILES notation for (2R,3S)-2-(2-chloroethyl)-3-methyloxirane?
The canonical SMILES for (2R,3S)-2-(2-chloroethyl)-3-methyloxirane is C[C@@H]1O[C@@H]1CCCl.
What is the InChIKey of (2R,3S)-2-(2-chloroethyl)-3-methyloxirane?
The InChIKey is DDLQNHHSWYGUDU-CRCLSJGQSA-N. The full InChI is InChI=1S/C5H9ClO/c1-4-5(7-4)2-3-6/h4-5H,2-3H2,1H3/t4-,5+/m0/s1.
What are the key properties of (2R,3S)-2-(2-chloroethyl)-3-methyloxirane?
(2R,3S)-2-(2-chloroethyl)-3-methyloxirane has a molecular weight of 120.58 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2-chloroethyl)-3-methyloxirane is sourced from PubChem (CID 55302977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).