2,3,4-tritert-butyl-2,5-dihydrothiophene

C16H30S — CID 129196684

IUPAC2,3,4-tritert-butyl-2,5-dihydrothiophene
SMILESCC(C)(C)C1=C(C(C)(C)C)C(C(C)(C)C)SC1
InChIInChI=1S/C16H30S/c1-14(2,3)11-10-17-13(16(7,8)9)12(11)15(4,5)6/h13H,10H2,1-9H3
InChIKeyLDNYOJBEULPNRU-UHFFFAOYSA-N
MW254.48 g/mol
LogP5.54
Rot. Bonds

About 2,3,4-tritert-butyl-2,5-dihydrothiophene

2,3,4-tritert-butyl-2,5-dihydrothiophene (PubChem CID 129196684) has the molecular formula C16H30S and a molecular weight of 254.48 g/mol. Its IUPAC name is 2,3,4-tritert-butyl-2,5-dihydrothiophene.

Molecular Properties

Compound Name2,3,4-tritert-butyl-2,5-dihydrothiophene
PubChem CID129196684
Molecular FormulaC16H30S
Molecular Weight254.48 g/mol
Exact Mass254.21
IUPAC Name2,3,4-tritert-butyl-2,5-dihydrothiophene
SMILESCC(C)(C)C1=C(C(C)(C)C)C(C(C)(C)C)SC1
InChIInChI=1S/C16H30S/c1-14(2,3)11-10-17-13(16(7,8)9)12(11)15(4,5)6/h13H,10H2,1-9H3
InChIKeyLDNYOJBEULPNRU-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3,5,5-Tetramethyl-4-(2,2,4,4-tetramethylcyclobutylidene)thiane
CID 2751847
3,3,5,6-Tetramethyl-2,4-dihydrothiopyran
CID 18339223
5,5-dimethyl-4-propyl-2H-thiophene
CID 54280879
4,5-Ditert-butyl-2,3-dihydrothiophene
CID 57531853
5,6-di(propan-2-yl)-3,4-dihydro-2H-thiopyran
CID 57632410
3,4-Ditert-butyl-2,5-dihydrothiophene
CID 58778260
4,5-ditert-butyl-3,6-dihydro-2H-thiopyran
CID 58778261
5-Tert-butyl-6-(3,3-dimethylbutyl)-2,3-dihydro-1,4-dithiine
CID 59158693
2,4-Ditert-butyl-3-propan-2-yl-2,5-dihydrothiophene
CID 59616755
3,5-Ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene
CID 59616926
2,3-Ditert-butyl-4,5-dimethyl-1-methylidene-2,3-dihydrothiophene
CID 59908876
2-Tert-butyl-5-methyl-2,3-dihydrothiophene
CID 66656604

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tritert-butyl-2,5-dihydrothiophene?
The IUPAC name of 2,3,4-tritert-butyl-2,5-dihydrothiophene (CID 129196684) is 2,3,4-tritert-butyl-2,5-dihydrothiophene.
What is the SMILES notation for 2,3,4-tritert-butyl-2,5-dihydrothiophene?
The canonical SMILES for 2,3,4-tritert-butyl-2,5-dihydrothiophene is CC(C)(C)C1=C(C(C)(C)C)C(C(C)(C)C)SC1.
What is the InChIKey of 2,3,4-tritert-butyl-2,5-dihydrothiophene?
The InChIKey is LDNYOJBEULPNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30S/c1-14(2,3)11-10-17-13(16(7,8)9)12(11)15(4,5)6/h13H,10H2,1-9H3.
What are the key properties of 2,3,4-tritert-butyl-2,5-dihydrothiophene?
2,3,4-tritert-butyl-2,5-dihydrothiophene has a molecular weight of 254.48 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tritert-butyl-2,5-dihydrothiophene is sourced from PubChem (CID 129196684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).