5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene

C115H156N12O2S3 — CID 158647295

IUPAC5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncccn1
InChIInChI=1S/C13H15N.C12H14S.C11H13NS.C11H14O2.4C9H13N.3C8H12N2.C8H12S/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-7/h4-9H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;4-6H,7H2,1-3H3;4*4-7H,1-3H3;3*4-6H,1-3H3;4-6H,1-3H3
InChIKeyIBCVAGBQNQTGPJ-UHFFFAOYSA-N
MW1834.80 g/mol
LogP31.92
Rot. Bonds

About 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene

5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene (PubChem CID 158647295) has the molecular formula C115H156N12O2S3 and a molecular weight of 1834.80 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene
PubChem CID158647295
Molecular FormulaC115H156N12O2S3
Molecular Weight1834.80 g/mol
Exact Mass1833.16
IUPAC Name5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncccn1
InChIInChI=1S/C13H15N.C12H14S.C11H13NS.C11H14O2.4C9H13N.3C8H12N2.C8H12S/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-7/h4-9H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;4-6H,7H2,1-3H3;4*4-7H,1-3H3;3*4-6H,1-3H3;4-6H,1-3H3
InChIKeyIBCVAGBQNQTGPJ-UHFFFAOYSA-N
XLogP31.92
TPSA173.14 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.80
LogP ≤ 531.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene with MolForge

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Related Compounds

2-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(3-methylimidazo[1,2-a]pyridin-2-yl)-1,3-thiazole;bis(4-(3-methylimidazo[1,2-a]pyridin-2-yl)-2-[2-(4-methylphenyl)ethyl]-1,3-thiazole);bis(4-(3-methylimidazo[1,2-a]pyridin-2-yl)-2-[(4-methylphenyl)methyl]-1,3-thiazole);bis(4-(3-methylimidazo[1,2-a]pyrimidin-2-yl)-2-[(4-methylphenyl)methyl]-1,3-thiazole)
CID 157283898
6-(1,3-benzodioxol-5-yl)-N-(2,2-dimethylpropyl)quinazolin-4-amine;6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinazolin-4-amine;6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 157576622
methane;3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine
CID 157830930
2-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(3-methylimidazo[1,2-a]pyridin-2-yl)-1,3-thiazole;bis(4-(3-methylimidazo[1,2-a]pyridin-2-yl)-2-[2-(4-methylphenyl)ethyl]-1,3-thiazole);bis(4-(3-methylimidazo[1,2-a]pyridin-2-yl)-2-[(4-methylphenyl)methyl]-1,3-thiazole)
CID 157933362
Benzene;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
CID 158039853
5-Tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butyl-1,8-naphthyridine;3-tert-butylpyrazolo[1,5-a]pyridine;7-tert-butylpyrido[2,3-b]pyrazine;4-tert-butylquinoline;5-tert-butylquinoline;6-tert-butylquinoxaline;3-tert-butylthieno[2,3-b]pyridine;7-methyl-1,3-benzothiazole;6-methylthieno[2,3-d][1,3]thiazole
CID 158830485
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;ethane;naphthalene;pyridine;pyrimidine;1,2,3,4-tetrahydroisoquinoline;1,3-thiazole
CID 159150350
3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-d]pyrimidine
CID 159470197
Bis(2-methyl-4-[7-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]quinoline);3-(3-methyl-4-pyridinyl)-7-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine;5-[7-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1,3-thiazole;7-(4-propan-2-yloxyphenyl)-3-thiophen-3-ylimidazo[1,2-a]pyridine
CID 159539538
3-propan-2-yl-1H-benzimidazol-2-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylthieno[3,2-d]pyrimidine
CID 159618228
1,3-benzodioxole;ethane;1H-imidazole;bis(3-methyl-1-benzothiophene);bis(3-methyl-1H-indole);bis(pyridine);1,3-thiazole;thiophene
CID 159832032
5-Tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-1,8-naphthyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;2,3-dihydrofuro[2,3-b]pyridine;tris(2,2-dimethylpropane);1,6-naphthyridine;pyrido[2,3-b]pyrazine
CID 159853360

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene (CID 158647295) is 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene is CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccs1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1csc2ccccc12.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncccn1.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene?
The InChIKey is IBCVAGBQNQTGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C12H14S.C11H13NS.C11H14O2.4C9H13N.3C8H12N2.C8H12S/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-7/h4-9H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;4-6H,7H2,1-3H3;4*4-7H,1-3H3;3*4-6H,1-3H3;4-6H,1-3H3.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene?
5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene has a molecular weight of 1834.80 g/mol, XLogP of 31.92, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1-benzothiophene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylquinoline;2-tert-butylthiophene is sourced from PubChem (CID 158647295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).