5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene

C14H26S — CID 129192828

IUPAC5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene
SMILESCC(C)C1=C(C(C)(C)C)SCC1C(C)C
InChIInChI=1S/C14H26S/c1-9(2)11-8-15-13(14(5,6)7)12(11)10(3)4/h9-11H,8H2,1-7H3
InChIKeySFWNTAXKYLGBEP-UHFFFAOYSA-N
MW226.43 g/mol
LogP4.96
Rot. Bonds2

About 5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene

5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene (PubChem CID 129192828) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene.

Molecular Properties

Compound Name5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene
PubChem CID129192828
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene
SMILESCC(C)C1=C(C(C)(C)C)SCC1C(C)C
InChIInChI=1S/C14H26S/c1-9(2)11-8-15-13(14(5,6)7)12(11)10(3)4/h9-11H,8H2,1-7H3
InChIKeySFWNTAXKYLGBEP-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene?
The IUPAC name of 5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene (CID 129192828) is 5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene.
What is the SMILES notation for 5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene?
The canonical SMILES for 5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene is CC(C)C1=C(C(C)(C)C)SCC1C(C)C.
What is the InChIKey of 5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene?
The InChIKey is SFWNTAXKYLGBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-9(2)11-8-15-13(14(5,6)7)12(11)10(3)4/h9-11H,8H2,1-7H3.
What are the key properties of 5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene?
5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene has a molecular weight of 226.43 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3,4-di(propan-2-yl)-2,3-dihydrothiophene is sourced from PubChem (CID 129192828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).