(4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole

C12H13Cl2NO3S — CID 58339747

IUPAC(4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESC[C@H]1N=C(C(Cl)Cl)O[C@@H]1c1ccc(COOS)cc1
InChIInChI=1S/C12H13Cl2NO3S/c1-7-10(17-12(15-7)11(13)14)9-4-2-8(3-5-9)6-16-18-19/h2-5,7,10-11,19H,6H2,1H3/t7-,10+/m1/s1
InChIKeyKEJAYZYUUJPJDV-XCBNKYQSSA-N
MW322.21 g/mol
LogP3.64
Rot. Bonds5

About (4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole

(4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 58339747) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is (4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID58339747
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Name(4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESC[C@H]1N=C(C(Cl)Cl)O[C@@H]1c1ccc(COOS)cc1
InChIInChI=1S/C12H13Cl2NO3S/c1-7-10(17-12(15-7)11(13)14)9-4-2-8(3-5-9)6-16-18-19/h2-5,7,10-11,19H,6H2,1H3/t7-,10+/m1/s1
InChIKeyKEJAYZYUUJPJDV-XCBNKYQSSA-N
XLogP3.64
TPSA40.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole (CID 58339747) is (4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole is C[C@H]1N=C(C(Cl)Cl)O[C@@H]1c1ccc(COOS)cc1.
What is the InChIKey of (4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is KEJAYZYUUJPJDV-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c1-7-10(17-12(15-7)11(13)14)9-4-2-8(3-5-9)6-16-18-19/h2-5,7,10-11,19H,6H2,1H3/t7-,10+/m1/s1.
What are the key properties of (4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole?
(4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 322.21 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 58339747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).