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

C7H11ClO — CID 55298177

IUPAC(2R,3S)-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-/m1/s1
InChIKeyPAMOARVREQZZPK-RNFRBKRXSA-N
MW146.62 g/mol
LogP1.96
Rot. Bonds4

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

(2R,3S)-2-but-3-enyl-3-(chloromethyl)oxirane (PubChem CID 55298177) has the molecular formula C7H11ClO and a molecular weight of 146.62 g/mol. Its IUPAC name is (2R,3S)-2-but-3-enyl-3-(chloromethyl)oxirane.

Molecular Properties

Compound Name(2R,3S)-2-but-3-enyl-3-(chloromethyl)oxirane
PubChem CID55298177
Molecular FormulaC7H11ClO
Molecular Weight146.62 g/mol
Exact Mass146.05
IUPAC Name(2R,3S)-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-/m1/s1
InChIKeyPAMOARVREQZZPK-RNFRBKRXSA-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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-but-3-enyl-3-(chloromethyl)oxirane?
The IUPAC name of (2R,3S)-2-but-3-enyl-3-(chloromethyl)oxirane (CID 55298177) is (2R,3S)-2-but-3-enyl-3-(chloromethyl)oxirane.
What is the SMILES notation for (2R,3S)-2-but-3-enyl-3-(chloromethyl)oxirane?
The canonical SMILES for (2R,3S)-2-but-3-enyl-3-(chloromethyl)oxirane is C=CCC[C@H]1O[C@@H]1CCl.
What is the InChIKey of (2R,3S)-2-but-3-enyl-3-(chloromethyl)oxirane?
The InChIKey is PAMOARVREQZZPK-RNFRBKRXSA-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-/m1/s1.
What are the key properties of (2R,3S)-2-but-3-enyl-3-(chloromethyl)oxirane?
(2R,3S)-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 (2R,3S)-2-but-3-enyl-3-(chloromethyl)oxirane is sourced from PubChem (CID 55298177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).