2,3-ditert-butyl-1-methylidenethiophene 1-oxide

C13H22OS — CID 59981916

IUPAC2,3-ditert-butyl-1-methylidenethiophene 1-oxide
SMILESC=S1(=O)C=CC(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C13H22OS/c1-12(2,3)10-8-9-15(7,14)11(10)13(4,5)6/h8-9H,7H2,1-6H3
InChIKeyRJIKUMBVQUPOBI-UHFFFAOYSA-N
MW226.38 g/mol
LogP3.58
Rot. Bonds

About 2,3-ditert-butyl-1-methylidenethiophene 1-oxide

2,3-ditert-butyl-1-methylidenethiophene 1-oxide (PubChem CID 59981916) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is 2,3-ditert-butyl-1-methylidenethiophene 1-oxide.

Molecular Properties

Compound Name2,3-ditert-butyl-1-methylidenethiophene 1-oxide
PubChem CID59981916
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Name2,3-ditert-butyl-1-methylidenethiophene 1-oxide
SMILESC=S1(=O)C=CC(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C13H22OS/c1-12(2,3)10-8-9-15(7,14)11(10)13(4,5)6/h8-9H,7H2,1-6H3
InChIKeyRJIKUMBVQUPOBI-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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
2,3-Ditert-butylthiophene 1-oxide
CID 58913764
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-Tert-butyl-3-(2-methylbutan-2-yl)thiophene 1,1-dioxide
CID 134455190
7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane
CID 143533218
(3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene
CID 146576893
2,3-Diethylthiophene 1-oxide
CID 149619875

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-1-methylidenethiophene 1-oxide?
The IUPAC name of 2,3-ditert-butyl-1-methylidenethiophene 1-oxide (CID 59981916) is 2,3-ditert-butyl-1-methylidenethiophene 1-oxide.
What is the SMILES notation for 2,3-ditert-butyl-1-methylidenethiophene 1-oxide?
The canonical SMILES for 2,3-ditert-butyl-1-methylidenethiophene 1-oxide is C=S1(=O)C=CC(C(C)(C)C)=C1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-1-methylidenethiophene 1-oxide?
The InChIKey is RJIKUMBVQUPOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-12(2,3)10-8-9-15(7,14)11(10)13(4,5)6/h8-9H,7H2,1-6H3.
What are the key properties of 2,3-ditert-butyl-1-methylidenethiophene 1-oxide?
2,3-ditert-butyl-1-methylidenethiophene 1-oxide has a molecular weight of 226.38 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-1-methylidenethiophene 1-oxide is sourced from PubChem (CID 59981916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).