5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene

C97H118N4O4S4 — CID 157346048

IUPAC5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene
SMILESCC(C)c1cc2ccccc2s1.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ncccc2c1.CC(C)c1cccnc1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccsc1.CC(C)c1cnc2ccccc2c1.CC(C)c1csc2ccccc12
InChIInChI=1S/2C12H13N.C11H14O2.2C11H12S.C10H12O2.2C8H11N.2C7H10S/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-7(2)8-4-3-5-9-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7/h2*3-9H,1-2H3;3-4,7-8H,5-6H2,1-2H3;2*3-8H,1-2H3;3-5,7H,6H2,1-2H3;2*3-7H,1-2H3;2*3-6H,1-2H3
InChIKeyBGZFONWUQRJPCU-UHFFFAOYSA-N
MW1532.30 g/mol
LogP30.04
Rot. Bonds10

About 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene

5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene (PubChem CID 157346048) has the molecular formula C97H118N4O4S4 and a molecular weight of 1532.30 g/mol. Its IUPAC name is 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

Molecular Properties

Compound Name5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene
PubChem CID157346048
Molecular FormulaC97H118N4O4S4
Molecular Weight1532.30 g/mol
Exact Mass1530.80
IUPAC Name5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene
SMILESCC(C)c1cc2ccccc2s1.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ncccc2c1.CC(C)c1cccnc1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccsc1.CC(C)c1cnc2ccccc2c1.CC(C)c1csc2ccccc12
InChIInChI=1S/2C12H13N.C11H14O2.2C11H12S.C10H12O2.2C8H11N.2C7H10S/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-7(2)8-4-3-5-9-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7/h2*3-9H,1-2H3;3-4,7-8H,5-6H2,1-2H3;2*3-8H,1-2H3;3-5,7H,6H2,1-2H3;2*3-7H,1-2H3;2*3-6H,1-2H3
InChIKeyBGZFONWUQRJPCU-UHFFFAOYSA-N
XLogP30.04
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.30
LogP ≤ 530.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene with MolForge

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Related Compounds

4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 157065891
1,3-Benzodioxole;1-benzofuran;1-benzothiophene;cumene;dibenzofuran;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;isoquinoline;dodecakis(2-methylpropane);naphthalene;propan-2-ylcyclohexane;pyridine;quinoline;thiophene
CID 157267145
1-Ethynyl-4-methylbenzene;2-methoxy-5-methylpyridine;5-methyl-1,3-benzodioxole;2-methyl-1-benzothiophene;2-methylnaphthalene;3-methylquinoline;1,2,4-trimethylbenzene
CID 157637756
2,7-Bis(4-methoxyphenyl)-9,10-diphenylanthracene;2,7-bis(4-naphthalen-1-ylphenyl)-9,10-diphenylanthracene;3-(9,10-diphenyl-7-pyridin-3-ylanthracen-2-yl)pyridine;3-[6-[9,10-diphenyl-7-(6-pyridin-3-ylpyren-1-yl)anthracen-2-yl]pyren-1-yl]pyridine;4-(9,10-diphenyl-7-quinolin-4-ylanthracen-2-yl)quinoline;5-(9,10-diphenyl-7-quinolin-5-ylanthracen-2-yl)quinoline;2-(9,10-diphenyl-7-thiophen-2-ylanthracen-2-yl)thiophene;2-[4-[9,10-diphenyl-7-(4-thiophen-2-ylnaphthalen-1-yl)anthracen-2-yl]naphthalen-1-yl]thiophene
CID 158056299
Tert-butylbenzene;5-tert-butyl-1,3-dihydro-2-benzofuran;2-tert-butylnaphthalene;1-tert-butyl-4-phenylbenzene;3-(4-tert-butylphenyl)pyridine;4-(4-tert-butylphenyl)pyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylquinoline;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;2-propan-2-ylpyridine
CID 158829006
Tert-butylbenzene;5-tert-butyl-1,3-dihydro-2-benzofuran;2-tert-butylnaphthalene;1-tert-butyl-4-phenylbenzene;3-(4-tert-butylphenyl)pyridine;4-(4-tert-butylphenyl)pyridine;3-tert-butylpyridine;4-tert-butylquinoline;methane;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 158959433
Tert-butylbenzene;5-tert-butyl-1,3-dihydro-2-benzofuran;2-tert-butylnaphthalene;1-tert-butyl-4-phenylbenzene;3-(4-tert-butylphenyl)pyridine;4-(4-tert-butylphenyl)pyridine;3-tert-butylpyridine;4-tert-butylquinoline;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,3-dihydro-1-benzofuran;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 159329051
2-Methoxy-5-methylpyridine;5-methyl-1,3-benzodioxole;4-methylbenzonitrile;2-methyl-1-benzothiophene;2-methylnaphthalene;3-methylquinoline;1,2,4-trimethylbenzene
CID 159402070
2-Phenyl-7-[3-phenyl-5-[3-phenyl-5-(2-phenylthieno[2,3-c]pyridin-7-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]thieno[2,3-c]pyridine;2-phenyl-7-[3-phenyl-5-[3-phenyl-5-(2-phenylthieno[2,3-c]pyridin-7-yl)phenoxy]phenyl]thieno[2,3-c]pyridine;platinum(2+);4,4,5,5-tetramethyl-2-[3-phenyl-5-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]-1,3,2-dioxaborolane
CID 159747870
5-Tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline
CID 159778274
3,4-di(propan-2-yl)benzo[b][1,6]naphthyridine;2,3-di(propan-2-yl)-1H-benzo[f]indole;1,2-di(propan-2-yl)-3,4-dihydrobenzo[f]isoquinoline;9,10-di(propan-2-yl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]isoquinoline;8,9-di(propan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline;7,8-di(propan-2-yl)-9,10-dihydro-1,9-phenanthroline;7,8-di(propan-2-yl)-5,6-dihydrothieno[2,3-b][1,6]naphthyridine;7,8-di(propan-2-yl)-[1,3]dioxolo[4,5-g]isoquinoline;7,8-di(propan-2-yl)thieno[2,3-b][1,6]naphthyridine
CID 160087279
5-Tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;2-tert-butylnaphthalene;1-tert-butyl-4-phenoxybenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;3-tert-butylquinoline
CID 160094679

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The IUPAC name of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene (CID 157346048) is 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene.
What is the SMILES notation for 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The canonical SMILES for 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene is CC(C)c1cc2ccccc2s1.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ncccc2c1.CC(C)c1cccnc1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccsc1.CC(C)c1cnc2ccccc2c1.CC(C)c1csc2ccccc12.
What is the InChIKey of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
The InChIKey is BGZFONWUQRJPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13N.C11H14O2.2C11H12S.C10H12O2.2C8H11N.2C7H10S/c1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-7(2)8-4-3-5-9-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7/h2*3-9H,1-2H3;3-4,7-8H,5-6H2,1-2H3;2*3-8H,1-2H3;3-5,7H,6H2,1-2H3;2*3-7H,1-2H3;2*3-6H,1-2H3.
What are the key properties of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene?
5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene has a molecular weight of 1532.30 g/mol, XLogP of 30.04, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;bis(3-propan-2-ylpyridine);3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene is sourced from PubChem (CID 157346048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).