2,3-ditert-butylthiophene 1-oxide

C12H20OS — CID 58913764

IUPAC2,3-ditert-butylthiophene 1-oxide
SMILESCC(C)(C)C1=C(C(C)(C)C)S(=O)C=C1
InChIInChI=1S/C12H20OS/c1-11(2,3)9-7-8-14(13)10(9)12(4,5)6/h7-8H,1-6H3
InChIKeyXFQVXHXWGNYLOO-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.61
Rot. Bonds

About 2,3-ditert-butylthiophene 1-oxide

2,3-ditert-butylthiophene 1-oxide (PubChem CID 58913764) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 2,3-ditert-butylthiophene 1-oxide.

Molecular Properties

Compound Name2,3-ditert-butylthiophene 1-oxide
PubChem CID58913764
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name2,3-ditert-butylthiophene 1-oxide
SMILESCC(C)(C)C1=C(C(C)(C)C)S(=O)C=C1
InChIInChI=1S/C12H20OS/c1-11(2,3)9-7-8-14(13)10(9)12(4,5)6/h7-8H,1-6H3
InChIKeyXFQVXHXWGNYLOO-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Thiophene, 2,3-bis(1,1-dimethylethyl)-, 1,1-dioxide
CID 546499
2,5-Ditert-butyl-2,5-dihydrothiophene 1-oxide
CID 134994301
Thiophene, 2,4-bis(1,1-dimethylethyl)-, 1,1-dioxide
CID 12214983
3,4-ditert-butyl-2H-thiopyran 1,1-dioxide
CID 57531848
2,3-Di(propan-2-yl)thiophene 1,1-dioxide
CID 58478731
6-Tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide
CID 59008537
2,3-Ditert-butyl-1-methylidenethiophene 1-oxide
CID 59981916
2,6-ditert-butyl-2H-thiopyran 1-oxide
CID 69713707
2-Ethylidene-4,4-dimethyl-3-propan-2-ylidenethiolane 1,1-dioxide
CID 91116543
2,3-Di(ethylidene)thiophene 1-oxide
CID 123792494
2-Tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide
CID 134455190
4,5-Bis(ethenyl)-2,3-dihydrothiophene 1-oxide
CID 142910459

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylthiophene 1-oxide?
The IUPAC name of 2,3-ditert-butylthiophene 1-oxide (CID 58913764) is 2,3-ditert-butylthiophene 1-oxide.
What is the SMILES notation for 2,3-ditert-butylthiophene 1-oxide?
The canonical SMILES for 2,3-ditert-butylthiophene 1-oxide is CC(C)(C)C1=C(C(C)(C)C)S(=O)C=C1.
What is the InChIKey of 2,3-ditert-butylthiophene 1-oxide?
The InChIKey is XFQVXHXWGNYLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-11(2,3)9-7-8-14(13)10(9)12(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,3-ditert-butylthiophene 1-oxide?
2,3-ditert-butylthiophene 1-oxide has a molecular weight of 212.36 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butylthiophene 1-oxide is sourced from PubChem (CID 58913764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).