4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane

C62H102N2OS3 — CID 158430824

IUPAC4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cccc2occc12.CC(C)(C)c1cccc2sccc12.CC(C)(C)c1cccc2scnc12.CC(C)(C)c1ccnc2sccc12
InChIInChI=1S/C12H14O.C12H14S.2C11H13NS.8C2H6/c2*1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;1-11(2,3)9-4-6-12-10-8(9)5-7-13-10;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;8*1-2/h2*4-8H,1-3H3;2*4-7H,1-3H3;8*1-2H3
InChIKeyHBQCZSHDLKMQQA-UHFFFAOYSA-N
MW987.71 g/mol
LogP23.33
Rot. Bonds

About 4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane

4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane (PubChem CID 158430824) has the molecular formula C62H102N2OS3 and a molecular weight of 987.71 g/mol. Its IUPAC name is 4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane.

Molecular Properties

Compound Name4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane
PubChem CID158430824
Molecular FormulaC62H102N2OS3
Molecular Weight987.71 g/mol
Exact Mass986.72
IUPAC Name4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cccc2occc12.CC(C)(C)c1cccc2sccc12.CC(C)(C)c1cccc2scnc12.CC(C)(C)c1ccnc2sccc12
InChIInChI=1S/C12H14O.C12H14S.2C11H13NS.8C2H6/c2*1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;1-11(2,3)9-4-6-12-10-8(9)5-7-13-10;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;8*1-2/h2*4-8H,1-3H3;2*4-7H,1-3H3;8*1-2H3
InChIKeyHBQCZSHDLKMQQA-UHFFFAOYSA-N
XLogP23.33
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.71
LogP ≤ 523.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane with MolForge

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Related Compounds

6-(3-Tert-butyl-5-methylphenyl)-3-(2,2-dimethylpropyl)-4-methylthieno[2,3-f]isoquinoline;6-(3-tert-butyl-5-methylphenyl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;6-(4-tert-butylnaphthalen-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;9-(4-tert-butylnaphthalen-2-yl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-h]isoquinoline;9-(4-tert-butylnaphthalen-2-yl)-3-(2,2-dimethylpropyl)thieno[3,2-h]isoquinoline;6-(4-tert-butylnaphthalen-2-yl)-3-(3,3,3-trifluoropropyl)thieno[2,3-f]isoquinoline;6-(3,5-dimethylphenyl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(3,5-dimethylphenyl)-3-(2,2-dimethylpropyl)-2-methylfuro[2,3-f]isoquinoline;9-(3,5-dimethylphenyl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-h]isoquinoline;9-(3,5-dimethylphenyl)-3-(2,2-dimethylpropyl)thieno[3,2-h]isoquinoline
CID 161324597
1-(3-tert-butylphenyl)-N-[2-[4-[1-(4-fluorophenyl)dibenzofuran-4-yl]-1,3-benzothiazol-2-yl]phenyl]methanimine
CID 141679392
7-(3,3,3-Trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500342
1-(3,5-Dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-fluoro-[1]benzothiolo[2,3-c]pyridine
CID 168736790
1-(3,5-Dimethylphenyl)-7-[6-(2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736804
1-(3,5-Dimethylphenyl)-7-[6-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzofuran-2-yl]-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736832
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
4-[2-[[7-[(3-Ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 74059439
6-(4-Dibenzofuran-1-ylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
CID 89850164
6-[3-(8-Dibenzofuran-2-yldibenzothiophen-2-yl)carbazol-9-yl]-[1]benzothiolo[2,3-b]pyridine
CID 89850184
6-[3-(5-Dibenzofuran-2-ylthiophen-2-yl)carbazol-9-yl]-[1]benzothiolo[2,3-b]pyridine
CID 89850191
6-[2-(Dibenzofuran-1-ylmethyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 89850198

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane?
The IUPAC name of 4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane (CID 158430824) is 4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane.
What is the SMILES notation for 4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane?
The canonical SMILES for 4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1cccc2occc12.CC(C)(C)c1cccc2sccc12.CC(C)(C)c1cccc2scnc12.CC(C)(C)c1ccnc2sccc12.
What is the InChIKey of 4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane?
The InChIKey is HBQCZSHDLKMQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O.C12H14S.2C11H13NS.8C2H6/c2*1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;1-11(2,3)9-4-6-12-10-8(9)5-7-13-10;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;8*1-2/h2*4-8H,1-3H3;2*4-7H,1-3H3;8*1-2H3.
What are the key properties of 4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane?
4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane has a molecular weight of 987.71 g/mol, XLogP of 23.33, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane is sourced from PubChem (CID 158430824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).