(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide

C12H13Cl2NO3S — CID 123477614

IUPAC(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide
SMILESCc1ccc([C@H]2OC(C(Cl)Cl)=N[C@@H]2C)cc1.O=S=O
InChIInChI=1S/C12H13Cl2NO.O2S/c1-7-3-5-9(6-4-7)10-8(2)15-12(16-10)11(13)14;1-3-2/h3-6,8,10-11H,1-2H3;/t8-,10+;/m1./s1
InChIKeyMKEQPDRIESPOSP-SCYNACPDSA-N
MW322.21 g/mol
LogP2.99
Rot. Bonds2

About (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide

(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide (PubChem CID 123477614) 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-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide.

Molecular Properties

Compound Name(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide
PubChem CID123477614
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Name(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide
SMILESCc1ccc([C@H]2OC(C(Cl)Cl)=N[C@@H]2C)cc1.O=S=O
InChIInChI=1S/C12H13Cl2NO.O2S/c1-7-3-5-9(6-4-7)10-8(2)15-12(16-10)11(13)14;1-3-2/h3-6,8,10-11H,1-2H3;/t8-,10+;/m1./s1
InChIKeyMKEQPDRIESPOSP-SCYNACPDSA-N
XLogP2.99
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide?
The IUPAC name of (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide (CID 123477614) is (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide.
What is the SMILES notation for (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide?
The canonical SMILES for (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide is Cc1ccc([C@H]2OC(C(Cl)Cl)=N[C@@H]2C)cc1.O=S=O.
What is the InChIKey of (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide?
The InChIKey is MKEQPDRIESPOSP-SCYNACPDSA-N. The full InChI is InChI=1S/C12H13Cl2NO.O2S/c1-7-3-5-9(6-4-7)10-8(2)15-12(16-10)11(13)14;1-3-2/h3-6,8,10-11H,1-2H3;/t8-,10+;/m1./s1.
What are the key properties of (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide?
(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide has a molecular weight of 322.21 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide is sourced from PubChem (CID 123477614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).