2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide

C11H15BrN2O2S — CID 167890269

IUPAC2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide
SMILESCc1ccc(CN2CCN(C)S2(=O)=O)c(Br)c1
InChIInChI=1S/C11H15BrN2O2S/c1-9-3-4-10(11(12)7-9)8-14-6-5-13(2)17(14,15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyVMSJSGSRYZMPNL-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.75
Rot. Bonds2

About 2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide

2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 167890269) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID167890269
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide
SMILESCc1ccc(CN2CCN(C)S2(=O)=O)c(Br)c1
InChIInChI=1S/C11H15BrN2O2S/c1-9-3-4-10(11(12)7-9)8-14-6-5-13(2)17(14,15)16/h3-4,7H,5-6,8H2,1-2H3
InChIKeyVMSJSGSRYZMPNL-UHFFFAOYSA-N
XLogP1.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide (CID 167890269) is 2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide is Cc1ccc(CN2CCN(C)S2(=O)=O)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is VMSJSGSRYZMPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-9-3-4-10(11(12)7-9)8-14-6-5-13(2)17(14,15)16/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide?
2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 319.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenyl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 167890269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).