2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide

C9H18INO2S — CID 155931221

IUPAC2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide
SMILESCC1CC(CI)N(C(C)(C)C)S1(=O)=O
InChIInChI=1S/C9H18INO2S/c1-7-5-8(6-10)11(9(2,3)4)14(7,12)13/h7-8H,5-6H2,1-4H3
InChIKeySEAJIOQXOGUHDK-UHFFFAOYSA-N
MW331.22 g/mol
LogP2.01
Rot. Bonds1

About 2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide

2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide (PubChem CID 155931221) has the molecular formula C9H18INO2S and a molecular weight of 331.22 g/mol. Its IUPAC name is 2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide
PubChem CID155931221
Molecular FormulaC9H18INO2S
Molecular Weight331.22 g/mol
Exact Mass331.01
IUPAC Name2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide
SMILESCC1CC(CI)N(C(C)(C)C)S1(=O)=O
InChIInChI=1S/C9H18INO2S/c1-7-5-8(6-10)11(9(2,3)4)14(7,12)13/h7-8H,5-6H2,1-4H3
InChIKeySEAJIOQXOGUHDK-UHFFFAOYSA-N
XLogP2.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide (CID 155931221) is 2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide is CC1CC(CI)N(C(C)(C)C)S1(=O)=O.
What is the InChIKey of 2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide?
The InChIKey is SEAJIOQXOGUHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18INO2S/c1-7-5-8(6-10)11(9(2,3)4)14(7,12)13/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide?
2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide has a molecular weight of 331.22 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(iodomethyl)-5-methyl-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 155931221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).