5-tert-butyl-2-methylidene-3H-1-benzothiophene

C13H16S — CID 158663471

IUPAC5-tert-butyl-2-methylidene-3H-1-benzothiophene
SMILESC=C1Cc2cc(C(C)(C)C)ccc2S1
InChIInChI=1S/C13H16S/c1-9-7-10-8-11(13(2,3)4)5-6-12(10)14-9/h5-6,8H,1,7H2,2-4H3
InChIKeyQOGLWRNDZDTUAE-UHFFFAOYSA-N
MW204.34 g/mol
LogP4.15
Rot. Bonds

About 5-tert-butyl-2-methylidene-3H-1-benzothiophene

5-tert-butyl-2-methylidene-3H-1-benzothiophene (PubChem CID 158663471) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 5-tert-butyl-2-methylidene-3H-1-benzothiophene.

Molecular Properties

Compound Name5-tert-butyl-2-methylidene-3H-1-benzothiophene
PubChem CID158663471
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name5-tert-butyl-2-methylidene-3H-1-benzothiophene
SMILESC=C1Cc2cc(C(C)(C)C)ccc2S1
InChIInChI=1S/C13H16S/c1-9-7-10-8-11(13(2,3)4)5-6-12(10)14-9/h5-6,8H,1,7H2,2-4H3
InChIKeyQOGLWRNDZDTUAE-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-tert-butyl-2,3-dimethylidene-1H-indene
CID 58981235
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
2,7,10-tritert-butyl-9H-acridine
CID 143619997
5-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
(2Z)-2-(5-tert-butyl-1,3-benzodithiol-2-ylidene)-3H-inden-1-one
CID 18350334
2,6-ditert-butyl-1,4-dihydronaphthalene
CID 10263787
2,2,5-tritert-butyl-1,3-dihydroindene
CID 165164993
2,6-ditert-butyl-9H-fluorene;dichlorotitanium
CID 174369876
2-tert-butyl-10-methyl-7-(2-methylbutan-2-yl)-9H-acridine
CID 143642288
2-tert-butyl-7-(4-tert-butyl-5,6-dimethylidenecyclohexa-1,3-dien-1-yl)-9H-fluorene;ethane
CID 144503486
3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 157184416
2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 58124109

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methylidene-3H-1-benzothiophene?
The IUPAC name of 5-tert-butyl-2-methylidene-3H-1-benzothiophene (CID 158663471) is 5-tert-butyl-2-methylidene-3H-1-benzothiophene.
What is the SMILES notation for 5-tert-butyl-2-methylidene-3H-1-benzothiophene?
The canonical SMILES for 5-tert-butyl-2-methylidene-3H-1-benzothiophene is C=C1Cc2cc(C(C)(C)C)ccc2S1.
What is the InChIKey of 5-tert-butyl-2-methylidene-3H-1-benzothiophene?
The InChIKey is QOGLWRNDZDTUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-9-7-10-8-11(13(2,3)4)5-6-12(10)14-9/h5-6,8H,1,7H2,2-4H3.
What are the key properties of 5-tert-butyl-2-methylidene-3H-1-benzothiophene?
5-tert-butyl-2-methylidene-3H-1-benzothiophene has a molecular weight of 204.34 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methylidene-3H-1-benzothiophene is sourced from PubChem (CID 158663471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).