2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide

C13H22O2S — CID 134455190

IUPAC2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide
SMILESCCC(C)(C)C1=C(C(C)(C)C)S(=O)(=O)C=C1
InChIInChI=1S/C13H22O2S/c1-7-13(5,6)10-8-9-16(14,15)11(10)12(2,3)4/h8-9H,7H2,1-6H3
InChIKeyRTDNAAITHNRYCR-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.66
Rot. Bonds2

About 2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide

2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide (PubChem CID 134455190) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide.

Molecular Properties

Compound Name2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide
PubChem CID134455190
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide
SMILESCCC(C)(C)C1=C(C(C)(C)C)S(=O)(=O)C=C1
InChIInChI=1S/C13H22O2S/c1-7-13(5,6)10-8-9-16(14,15)11(10)12(2,3)4/h8-9H,7H2,1-6H3
InChIKeyRTDNAAITHNRYCR-UHFFFAOYSA-N
XLogP3.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide?
The IUPAC name of 2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide (CID 134455190) is 2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide.
What is the SMILES notation for 2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide?
The canonical SMILES for 2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide is CCC(C)(C)C1=C(C(C)(C)C)S(=O)(=O)C=C1.
What is the InChIKey of 2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide?
The InChIKey is RTDNAAITHNRYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-7-13(5,6)10-8-9-16(14,15)11(10)12(2,3)4/h8-9H,7H2,1-6H3.
What are the key properties of 2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide?
2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide has a molecular weight of 242.38 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide is sourced from PubChem (CID 134455190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).