2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide

C15H31NO2S — CID 70800075

IUPAC2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide
SMILESCC(CCC1CCS(=O)(=O)N1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H31NO2S/c1-12(14(2,3)4)8-9-13-10-11-19(17,18)16(13)15(5,6)7/h12-13H,8-11H2,1-7H3
InChIKeySCQCSUWKRPYXSM-UHFFFAOYSA-N
MW289.49 g/mol
LogP3.65
Rot. Bonds3

About 2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide

2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 70800075) has the molecular formula C15H31NO2S and a molecular weight of 289.49 g/mol. Its IUPAC name is 2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide
PubChem CID70800075
Molecular FormulaC15H31NO2S
Molecular Weight289.49 g/mol
Exact Mass289.21
IUPAC Name2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide
SMILESCC(CCC1CCS(=O)(=O)N1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H31NO2S/c1-12(14(2,3)4)8-9-13-10-11-19(17,18)16(13)15(5,6)7/h12-13H,8-11H2,1-7H3
InChIKeySCQCSUWKRPYXSM-UHFFFAOYSA-N
XLogP3.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 58573599
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CID 58584561
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CID 59148152
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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide (CID 70800075) is 2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide is CC(CCC1CCS(=O)(=O)N1C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is SCQCSUWKRPYXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2S/c1-12(14(2,3)4)8-9-13-10-11-19(17,18)16(13)15(5,6)7/h12-13H,8-11H2,1-7H3.
What are the key properties of 2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide?
2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 289.49 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(3,4,4-trimethylpentyl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 70800075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).