cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene

C63H95N3OS2 — CID 158221441

IUPACcumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
SMILESC.CC(C)C1=CCC=C1.CC(C)C1=CCCCC1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1ccoc1.CC(C)c1cncs1
InChIInChI=1S/C9H16.C9H12.2C8H11N.C8H12.C7H10O.C7H10S.C6H9NS.CH4/c2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6;/h6,8H,3-5,7H2,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3;3,5-7H,4H2,1-2H3;2*3-6H,1-2H3;3-5H,1-2H3;1H4
InChIKeyGDHFLQXWSVUUBP-UHFFFAOYSA-N
MW974.61 g/mol
LogP21.07
Rot. Bonds8

About cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene

cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene (PubChem CID 158221441) has the molecular formula C63H95N3OS2 and a molecular weight of 974.61 g/mol. Its IUPAC name is cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene.

Molecular Properties

Compound Namecumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
PubChem CID158221441
Molecular FormulaC63H95N3OS2
Molecular Weight974.61 g/mol
Exact Mass973.69
IUPAC Namecumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
SMILESC.CC(C)C1=CCC=C1.CC(C)C1=CCCCC1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1ccoc1.CC(C)c1cncs1
InChIInChI=1S/C9H16.C9H12.2C8H11N.C8H12.C7H10O.C7H10S.C6H9NS.CH4/c2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6;/h6,8H,3-5,7H2,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3;3,5-7H,4H2,1-2H3;2*3-6H,1-2H3;3-5H,1-2H3;1H4
InChIKeyGDHFLQXWSVUUBP-UHFFFAOYSA-N
XLogP21.07
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.61
LogP ≤ 521.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The IUPAC name of cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene (CID 158221441) is cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene.
What is the SMILES notation for cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The canonical SMILES for cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene is C.CC(C)C1=CCC=C1.CC(C)C1=CCCCC1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1ccoc1.CC(C)c1cncs1.
What is the InChIKey of cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
The InChIKey is GDHFLQXWSVUUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.C9H12.2C8H11N.C8H12.C7H10O.C7H10S.C6H9NS.CH4/c2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-8;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6;/h6,8H,3-5,7H2,1-2H3;3-8H,1-2H3;2*3-7H,1-2H3;3,5-7H,4H2,1-2H3;2*3-6H,1-2H3;3-5H,1-2H3;1H4.
What are the key properties of cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene?
cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene has a molecular weight of 974.61 g/mol, XLogP of 21.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;methane;1-propan-2-ylcyclohexene;2-propan-2-ylcyclopenta-1,3-diene;3-propan-2-ylfuran;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene is sourced from PubChem (CID 158221441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).