(2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane

C7H11ClO — CID 10866483

IUPAC(2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane
SMILESC=CCC[C@@H]1O[C@H]1CCl
InChIInChI=1S/C7H11ClO/c1-2-3-4-6-7(5-8)9-6/h2,6-7H,1,3-5H2/t6-,7-/m0/s1
InChIKeyPAMOARVREQZZPK-BQBZGAKWSA-N
MW146.62 g/mol
LogP1.96
Rot. Bonds4

About (2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane

(2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane (PubChem CID 10866483) has the molecular formula C7H11ClO and a molecular weight of 146.62 g/mol. Its IUPAC name is (2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane.

Molecular Properties

Compound Name(2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane
PubChem CID10866483
Molecular FormulaC7H11ClO
Molecular Weight146.62 g/mol
Exact Mass146.05
IUPAC Name(2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane
SMILESC=CCC[C@@H]1O[C@H]1CCl
InChIInChI=1S/C7H11ClO/c1-2-3-4-6-7(5-8)9-6/h2,6-7H,1,3-5H2/t6-,7-/m0/s1
InChIKeyPAMOARVREQZZPK-BQBZGAKWSA-N
XLogP1.96
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-3-propyloxirane
CID 18324215
2-decyl-3-pent-4-enyloxirane
CID 57481003
[(2S,3R)-3-(chloromethyl)oxiran-2-yl]methanol
CID 55301080
(2S,3R)-2-non-8-enyl-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxirane
CID 23428201
2-(chloromethyl)-3-(2-methylprop-2-enyl)oxirane
CID 15620965
(1R,2R,5R)-2-but-3-enyl-4-ethoxy-3,6-dioxabicyclo[3.1.0]hexane
CID 10261797
[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
CID 59237831
(3S,4S,5S)-5-but-3-enyl-3,4-dihydroxyoxolan-2-one
CID 130918136
(4R,5R)-4-but-3-enyl-5-butyl-2,2-dimethyl-1,3-dioxolane
CID 10536522
(2S,3R)-3-pent-4-enyloxirane-2-carbaldehyde
CID 23271404
2-[(2S,5R)-5-but-3-enyl-2,5-dihydrofuran-2-yl]ethanol
CID 89228344
(5E)-deca-1,5,9-triene
CID 5362636

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane?
The IUPAC name of (2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane (CID 10866483) is (2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane.
What is the SMILES notation for (2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane?
The canonical SMILES for (2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane is C=CCC[C@@H]1O[C@H]1CCl.
What is the InChIKey of (2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane?
The InChIKey is PAMOARVREQZZPK-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H11ClO/c1-2-3-4-6-7(5-8)9-6/h2,6-7H,1,3-5H2/t6-,7-/m0/s1.
What are the key properties of (2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane?
(2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane has a molecular weight of 146.62 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-but-3-enyl-3-(chloromethyl)oxirane is sourced from PubChem (CID 10866483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).