5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine

C96H112N6O4S2 — CID 160754043

IUPAC5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine
SMILESCC(C)C1CCc2ccccc21.CC(C)N1C(=O)Cc2ccccc21.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc2ccccc12.CC(C)c1ccco1.CC(C)c1ccnc2ccccc12.CC(C)c1cnnc2ccsc12.CC(C)c1nc2ccccc2s1.CC(C)c1nccc2ccccc12
InChIInChI=1S/C13H14.2C12H13N.C12H16.C11H13NO.C10H11NS.C10H12O2.C9H10N2S.C7H10O/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-8(2)12-10-6-4-3-5-9(10)7-11(12)13;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)7-5-10-11-8-3-4-12-9(7)8;1-6(2)7-4-3-5-8-7/h3-10H,1-2H3;2*3-9H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3
InChIKeyRXERGLSAPCSKDG-UHFFFAOYSA-N
MW1478.12 g/mol
LogP27.21
Rot. Bonds9

About 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine

5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine (PubChem CID 160754043) has the molecular formula C96H112N6O4S2 and a molecular weight of 1478.12 g/mol. Its IUPAC name is 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine.

Molecular Properties

Compound Name5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine
PubChem CID160754043
Molecular FormulaC96H112N6O4S2
Molecular Weight1478.12 g/mol
Exact Mass1476.82
IUPAC Name5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine
SMILESCC(C)C1CCc2ccccc21.CC(C)N1C(=O)Cc2ccccc21.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc2ccccc12.CC(C)c1ccco1.CC(C)c1ccnc2ccccc12.CC(C)c1cnnc2ccsc12.CC(C)c1nc2ccccc2s1.CC(C)c1nccc2ccccc12
InChIInChI=1S/C13H14.2C12H13N.C12H16.C11H13NO.C10H11NS.C10H12O2.C9H10N2S.C7H10O/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-8(2)12-10-6-4-3-5-9(10)7-11(12)13;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)7-5-10-11-8-3-4-12-9(7)8;1-6(2)7-4-3-5-8-7/h3-10H,1-2H3;2*3-9H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3
InChIKeyRXERGLSAPCSKDG-UHFFFAOYSA-N
XLogP27.21
TPSA116.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001478.12
LogP ≤ 527.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine?
The IUPAC name of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine (CID 160754043) is 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine.
What is the SMILES notation for 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine?
The canonical SMILES for 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine is CC(C)C1CCc2ccccc21.CC(C)N1C(=O)Cc2ccccc21.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc2ccccc12.CC(C)c1ccco1.CC(C)c1ccnc2ccccc12.CC(C)c1cnnc2ccsc12.CC(C)c1nc2ccccc2s1.CC(C)c1nccc2ccccc12.
What is the InChIKey of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine?
The InChIKey is RXERGLSAPCSKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.2C12H13N.C12H16.C11H13NO.C10H11NS.C10H12O2.C9H10N2S.C7H10O/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-9(2)11-8-7-10-5-3-4-6-12(10)11;1-8(2)12-10-6-4-3-5-9(10)7-11(12)13;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)7-5-10-11-8-3-4-12-9(7)8;1-6(2)7-4-3-5-8-7/h3-10H,1-2H3;2*3-9H,1-2H3;3-6,9,11H,7-8H2,1-2H3;3-6,8H,7H2,1-2H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3.
What are the key properties of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine?
5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine has a molecular weight of 1478.12 g/mol, XLogP of 27.21, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-2,3-dihydro-1H-indene;2-propan-2-ylfuran;1-propan-2-yl-3H-indol-2-one;1-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;4-propan-2-ylquinoline;4-propan-2-ylthieno[3,2-c]pyridazine is sourced from PubChem (CID 160754043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).