4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine

C14H19BrClNO2S2 — CID 114363719

IUPAC4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine
SMILESCc1cc(CCl)cc(S(=O)(=O)N2CCSC(C)C2C)c1Br
InChIInChI=1S/C14H19BrClNO2S2/c1-9-6-12(8-16)7-13(14(9)15)21(18,19)17-4-5-20-11(3)10(17)2/h6-7,10-11H,4-5,8H2,1-3H3
InChIKeyRKXKVMRJQRPBHB-UHFFFAOYSA-N
MW412.80 g/mol
LogP4.01
Rot. Bonds3

About 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine

4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine (PubChem CID 114363719) has the molecular formula C14H19BrClNO2S2 and a molecular weight of 412.80 g/mol. Its IUPAC name is 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine
PubChem CID114363719
Molecular FormulaC14H19BrClNO2S2
Molecular Weight412.80 g/mol
Exact Mass410.97
IUPAC Name4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine
SMILESCc1cc(CCl)cc(S(=O)(=O)N2CCSC(C)C2C)c1Br
InChIInChI=1S/C14H19BrClNO2S2/c1-9-6-12(8-16)7-13(14(9)15)21(18,19)17-4-5-20-11(3)10(17)2/h6-7,10-11H,4-5,8H2,1-3H3
InChIKeyRKXKVMRJQRPBHB-UHFFFAOYSA-N
XLogP4.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine?
The IUPAC name of 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine (CID 114363719) is 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine.
What is the SMILES notation for 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine?
The canonical SMILES for 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine is Cc1cc(CCl)cc(S(=O)(=O)N2CCSC(C)C2C)c1Br.
What is the InChIKey of 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine?
The InChIKey is RKXKVMRJQRPBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2S2/c1-9-6-12(8-16)7-13(14(9)15)21(18,19)17-4-5-20-11(3)10(17)2/h6-7,10-11H,4-5,8H2,1-3H3.
What are the key properties of 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine?
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine has a molecular weight of 412.80 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2,3-dimethylthiomorpholine is sourced from PubChem (CID 114363719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).