3,4-ditert-butyl-2,3-dihydrothiophene

C12H22S — CID 58778257

IUPAC3,4-ditert-butyl-2,3-dihydrothiophene
SMILESCC(C)(C)C1=CSCC1C(C)(C)C
InChIInChI=1S/C12H22S/c1-11(2,3)9-7-13-8-10(9)12(4,5)6/h7,10H,8H2,1-6H3
InChIKeyGKTILTUPKSFFGG-UHFFFAOYSA-N
MW198.38 g/mol
LogP4.33
Rot. Bonds

About 3,4-ditert-butyl-2,3-dihydrothiophene

3,4-ditert-butyl-2,3-dihydrothiophene (PubChem CID 58778257) has the molecular formula C12H22S and a molecular weight of 198.38 g/mol. Its IUPAC name is 3,4-ditert-butyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name3,4-ditert-butyl-2,3-dihydrothiophene
PubChem CID58778257
Molecular FormulaC12H22S
Molecular Weight198.38 g/mol
Exact Mass198.14
IUPAC Name3,4-ditert-butyl-2,3-dihydrothiophene
SMILESCC(C)(C)C1=CSCC1C(C)(C)C
InChIInChI=1S/C12H22S/c1-11(2,3)9-7-13-8-10(9)12(4,5)6/h7,10H,8H2,1-6H3
InChIKeyGKTILTUPKSFFGG-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Ethenyl-3-methyl-4-prop-1-en-2-ylthiolane
CID 177866087
4-Ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene
CID 134986735
2,2-ditert-butyl-3H-thiophene
CID 12386075
3,3-di(propan-2-yl)-2H-thiophene
CID 58055896
3,3-Di(propan-2-yl)-2,4-dihydrothiopyran
CID 58055924
2,2-di(propan-2-yl)-3H-thiophene
CID 58055958
4-tert-butyl-3,4-dihydro-2H-thiopyran
CID 58408014
4-Tert-butyl-2-methylidenethiolane
CID 58416246
2,3-Di(propan-2-yl)-2,3-dihydrothiophene
CID 58469891
3,5-Ditert-butyl-4-propan-2-yl-2,3-dihydrothiophene
CID 59616926
3-Methyl-3-propan-2-yl-2,4-dihydrothiopyran
CID 68060335
(Z)-1-(2,3-dimethylpentan-3-ylsulfanyl)-3,3-dimethylpent-1-ene
CID 88244992

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-2,3-dihydrothiophene?
The IUPAC name of 3,4-ditert-butyl-2,3-dihydrothiophene (CID 58778257) is 3,4-ditert-butyl-2,3-dihydrothiophene.
What is the SMILES notation for 3,4-ditert-butyl-2,3-dihydrothiophene?
The canonical SMILES for 3,4-ditert-butyl-2,3-dihydrothiophene is CC(C)(C)C1=CSCC1C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-2,3-dihydrothiophene?
The InChIKey is GKTILTUPKSFFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-11(2,3)9-7-13-8-10(9)12(4,5)6/h7,10H,8H2,1-6H3.
What are the key properties of 3,4-ditert-butyl-2,3-dihydrothiophene?
3,4-ditert-butyl-2,3-dihydrothiophene has a molecular weight of 198.38 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-2,3-dihydrothiophene is sourced from PubChem (CID 58778257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).