(2R)-2-[(4-chlorophenoxy)methyl]thiirane

C9H9ClOS — CID 28660438

IUPAC(2R)-2-[(4-chlorophenoxy)methyl]thiirane
SMILESClc1ccc(OC[C@@H]2CS2)cc1
InChIInChI=1S/C9H9ClOS/c10-7-1-3-8(4-2-7)11-5-9-6-12-9/h1-4,9H,5-6H2/t9-/m1/s1
InChIKeyLYACNKDXCYGRIL-SECBINFHSA-N
MW200.69 g/mol
LogP2.83
Rot. Bonds3

About (2R)-2-[(4-chlorophenoxy)methyl]thiirane

(2R)-2-[(4-chlorophenoxy)methyl]thiirane (PubChem CID 28660438) has the molecular formula C9H9ClOS and a molecular weight of 200.69 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenoxy)methyl]thiirane.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenoxy)methyl]thiirane
PubChem CID28660438
Molecular FormulaC9H9ClOS
Molecular Weight200.69 g/mol
Exact Mass200.01
IUPAC Name(2R)-2-[(4-chlorophenoxy)methyl]thiirane
SMILESClc1ccc(OC[C@@H]2CS2)cc1
InChIInChI=1S/C9H9ClOS/c10-7-1-3-8(4-2-7)11-5-9-6-12-9/h1-4,9H,5-6H2/t9-/m1/s1
InChIKeyLYACNKDXCYGRIL-SECBINFHSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenoxy)methyl]thiirane?
The IUPAC name of (2R)-2-[(4-chlorophenoxy)methyl]thiirane (CID 28660438) is (2R)-2-[(4-chlorophenoxy)methyl]thiirane.
What is the SMILES notation for (2R)-2-[(4-chlorophenoxy)methyl]thiirane?
The canonical SMILES for (2R)-2-[(4-chlorophenoxy)methyl]thiirane is Clc1ccc(OC[C@@H]2CS2)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenoxy)methyl]thiirane?
The InChIKey is LYACNKDXCYGRIL-SECBINFHSA-N. The full InChI is InChI=1S/C9H9ClOS/c10-7-1-3-8(4-2-7)11-5-9-6-12-9/h1-4,9H,5-6H2/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenoxy)methyl]thiirane?
(2R)-2-[(4-chlorophenoxy)methyl]thiirane has a molecular weight of 200.69 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenoxy)methyl]thiirane is sourced from PubChem (CID 28660438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).