3-tert-butyl-2,3-dihydrothiophene

C8H14S — CID 58312076

IUPAC3-tert-butyl-2,3-dihydrothiophene
SMILESCC(C)(C)C1C=CSC1
InChIInChI=1S/C8H14S/c1-8(2,3)7-4-5-9-6-7/h4-5,7H,6H2,1-3H3
InChIKeyIEXPKLZZFYGYIB-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.91
Rot. Bonds

About 3-tert-butyl-2,3-dihydrothiophene

3-tert-butyl-2,3-dihydrothiophene (PubChem CID 58312076) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 3-tert-butyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name3-tert-butyl-2,3-dihydrothiophene
PubChem CID58312076
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name3-tert-butyl-2,3-dihydrothiophene
SMILESCC(C)(C)C1C=CSC1
InChIInChI=1S/C8H14S/c1-8(2,3)7-4-5-9-6-7/h4-5,7H,6H2,1-3H3
InChIKeyIEXPKLZZFYGYIB-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,3-dihydrothiophene?
The IUPAC name of 3-tert-butyl-2,3-dihydrothiophene (CID 58312076) is 3-tert-butyl-2,3-dihydrothiophene.
What is the SMILES notation for 3-tert-butyl-2,3-dihydrothiophene?
The canonical SMILES for 3-tert-butyl-2,3-dihydrothiophene is CC(C)(C)C1C=CSC1.
What is the InChIKey of 3-tert-butyl-2,3-dihydrothiophene?
The InChIKey is IEXPKLZZFYGYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-8(2,3)7-4-5-9-6-7/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-tert-butyl-2,3-dihydrothiophene?
3-tert-butyl-2,3-dihydrothiophene has a molecular weight of 142.27 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,3-dihydrothiophene is sourced from PubChem (CID 58312076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).