butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one

C133H252F2N18O6S — CID 158561315

About butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one

butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one (PubChem CID 158561315) has the molecular formula C133H252F2N18O6S and a molecular weight of 2269.66 g/mol. Its IUPAC name is butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one.

Molecular Properties

• Compound Name: butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one
• PubChem CID: 158561315
• Molecular Formula: C133H252F2N18O6S
• Molecular Weight: 2269.66 g/mol
• Exact Mass: 2267.97
• IUPAC Name: butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one
• SMILES: C.C.C.C.C=S(C)(=O)CCC.CC.CC1CCOCC1.CCC.CCC1CC1.CCC1CCCC1.CCCC.CCCC.CCCC(C)=O.CCCC1(C)COC1.CCCN1CC(F)(F)C1.CCCN1CCCC1.CCCN1CCCC1=O.CCCn1cccn1.CCCn1ccnc1.CCc1ccccc1.CCc1ccccn1.CCc1ccncc1.CCc1cn[nH]c1.CCc1cnc[nH]1.CCc1cncn1C.CCc1cnn(C)c1.CCc1cocn1
• InChI: InChI=1S/C8H10.C7H13NO.2C7H9N.C7H15N.C7H14O.C7H14.C6H11F2N.4C6H10N2.C6H12O.2C5H8N2.C5H7NO.C5H12OS.C5H10O.C5H10.2C4H10.C3H8.C2H6.4CH4/c1-2-8-6-4-3-5-7-8;1-2-5-8-6-3-4-7(8)9;1-2-7-3-5-8-6-4-7;1-2-7-5-3-4-6-8-7;1-2-5-8-6-3-4-7-8;1-3-4-7(2)5-8-6-7;1-2-7-5-3-4-6-7;1-2-3-9-4-6(7,8)5-9;1-3-6-4-7-5-8(6)2;1-3-6-4-7-8(2)5-6;1-2-5-8-6-3-4-7-8;1-2-4-8-5-3-7-6-8;1-6-2-4-7-5-3-6;1-2-5-3-6-4-7-5;1-2-5-3-6-7-4-5;1-2-5-3-7-4-6-5;1-4-5-7(2,3)6;1-3-4-5(2)6;1-2-5-3-4-5;2*1-3-4-2;1-3-2;1-2;;;;/h3-7H,2H2,1H3;2-6H2,1H3;2*3-6H,2H2,1H3;2-7H2,1H3;3-6H2,1-2H3;7H,2-6H2,1H3;2-5H2,1H3;2*4-5H,3H2,1-2H3;3-4,6H,2,5H2,1H3;3,5-6H,2,4H2,1H3;6H,2-5H2,1H3;2*3-4H,2H2,1H3,(H,6,7);3-4H,2H2,1H3;2,4-5H2,1,3H3;3-4H2,1-2H3;5H,2-4H2,1H3;2*3-4H2,1-2H3;3H2,1-2H3;1-2H3;4*1H4
• InChIKey: HQXQLLDGQRCVOE-UHFFFAOYSA-N
• XLogP: 35.49
• TPSA: 259.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2269.66
LogP ≤ 5	35.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one?

The IUPAC name of butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one (CID 158561315) is butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one.

What is the SMILES notation for butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one?

The canonical SMILES for butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one is C.C.C.C.C=S(C)(=O)CCC.CC.CC1CCOCC1.CCC.CCC1CC1.CCC1CCCC1.CCCC.CCCC.CCCC(C)=O.CCCC1(C)COC1.CCCN1CC(F)(F)C1.CCCN1CCCC1.CCCN1CCCC1=O.CCCn1cccn1.CCCn1ccnc1.CCc1ccccc1.CCc1ccccn1.CCc1ccncc1.CCc1cn[nH]c1.CCc1cnc[nH]1.CCc1cncn1C.CCc1cnn(C)c1.CCc1cocn1.

What is the InChIKey of butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one?

The InChIKey is HQXQLLDGQRCVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H13NO.2C7H9N.C7H15N.C7H14O.C7H14.C6H11F2N.4C6H10N2.C6H12O.2C5H8N2.C5H7NO.C5H12OS.C5H10O.C5H10.2C4H10.C3H8.C2H6.4CH4/c1-2-8-6-4-3-5-7-8;1-2-5-8-6-3-4-7(8)9;1-2-7-3-5-8-6-4-7;1-2-7-5-3-4-6-8-7;1-2-5-8-6-3-4-7-8;1-3-4-7(2)5-8-6-7;1-2-7-5-3-4-6-7;1-2-3-9-4-6(7,8)5-9;1-3-6-4-7-5-8(6)2;1-3-6-4-7-8(2)5-6;1-2-5-8-6-3-4-7-8;1-2-4-8-5-3-7-6-8;1-6-2-4-7-5-3-6;1-2-5-3-6-4-7-5;1-2-5-3-6-7-4-5;1-2-5-3-7-4-6-5;1-4-5-7(2,3)6;1-3-4-5(2)6;1-2-5-3-4-5;2*1-3-4-2;1-3-2;1-2;;;;/h3-7H,2H2,1H3;2-6H2,1H3;2*3-6H,2H2,1H3;2-7H2,1H3;3-6H2,1-2H3;7H,2-6H2,1H3;2-5H2,1H3;2*4-5H,3H2,1-2H3;3-4,6H,2,5H2,1H3;3,5-6H,2,4H2,1H3;6H,2-5H2,1H3;2*3-4H,2H2,1H3,(H,6,7);3-4H,2H2,1H3;2,4-5H2,1,3H3;3-4H2,1-2H3;5H,2-4H2,1H3;2*3-4H2,1-2H3;3H2,1-2H3;1-2H3;4*1H4.

What are the key properties of butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one?

butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one has a molecular weight of 2269.66 g/mol, XLogP of 35.49, 28 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for butane;3,3-difluoro-1-propylazetidine;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1,3-oxazole;4-ethyl-1H-pyrazole;2-ethylpyridine;4-ethylpyridine;methane;methyl-methylidene-oxo-propyl-λ6-sulfane;4-methyloxane;3-methyl-3-propyloxetane;pentan-2-one;propane;1-propylimidazole;1-propylpyrazole;1-propylpyrrolidine;1-propylpyrrolidin-2-one is sourced from PubChem (CID 158561315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).