(2S,3R)-2-(chloromethyl)-3-phenyloxirane

C9H9ClO — CID 11052058

IUPAC(2S,3R)-2-(chloromethyl)-3-phenyloxirane
SMILESClC[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C9H9ClO/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-9H,6H2/t8-,9-/m1/s1
InChIKeyCMBACTWXDITUGK-RKDXNWHRSA-N
MW168.62 g/mol
LogP2.37
Rot. Bonds2

About (2S,3R)-2-(chloromethyl)-3-phenyloxirane

(2S,3R)-2-(chloromethyl)-3-phenyloxirane (PubChem CID 11052058) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is (2S,3R)-2-(chloromethyl)-3-phenyloxirane.

Molecular Properties

Compound Name(2S,3R)-2-(chloromethyl)-3-phenyloxirane
PubChem CID11052058
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name(2S,3R)-2-(chloromethyl)-3-phenyloxirane
SMILESClC[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C9H9ClO/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-9H,6H2/t8-,9-/m1/s1
InChIKeyCMBACTWXDITUGK-RKDXNWHRSA-N
XLogP2.37
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(chloromethyl)-3-phenyloxirane?
The IUPAC name of (2S,3R)-2-(chloromethyl)-3-phenyloxirane (CID 11052058) is (2S,3R)-2-(chloromethyl)-3-phenyloxirane.
What is the SMILES notation for (2S,3R)-2-(chloromethyl)-3-phenyloxirane?
The canonical SMILES for (2S,3R)-2-(chloromethyl)-3-phenyloxirane is ClC[C@H]1O[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R)-2-(chloromethyl)-3-phenyloxirane?
The InChIKey is CMBACTWXDITUGK-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H9ClO/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-9H,6H2/t8-,9-/m1/s1.
What are the key properties of (2S,3R)-2-(chloromethyl)-3-phenyloxirane?
(2S,3R)-2-(chloromethyl)-3-phenyloxirane has a molecular weight of 168.62 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(chloromethyl)-3-phenyloxirane is sourced from PubChem (CID 11052058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).