butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane

C127H232F4N14O6S — CID 160837732

About butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane

butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane (PubChem CID 160837732) has the molecular formula C127H232F4N14O6S and a molecular weight of 2159.40 g/mol. Its IUPAC name is butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane.

Molecular Properties

• Compound Name: butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane
• PubChem CID: 160837732
• Molecular Formula: C127H232F4N14O6S
• Molecular Weight: 2159.40 g/mol
• Exact Mass: 2157.79
• IUPAC Name: butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane
• SMILES: C.CC.CC1CCOCC1.CCC(F)(F)F.CCC1CC1.CCC1CCCC1.CCCC.CCCC.CCCC(C)=O.CCCC1(C)CCC1.CCCN1CC(C)(F)C1.CCCN1CCCC1.CCCN1CCCC1=O.CCCS(C)(=O)=O.CCCn1cccc1.CCc1ccccc1.CCc1cccnc1.CCc1ccncc1.CCc1ccoc1.CCc1cn[nH]c1.CCc1cnc[nH]1.CCc1cncn1C.CCc1cnn(C)c1
• InChI: InChI=1S/C8H16.C8H10.C7H14FN.C7H13NO.2C7H9N.C7H15N.C7H11N.C7H14.2C6H10N2.C6H12O.C6H8O.2C5H8N2.C5H10O.C5H10.C4H10O2S.2C4H10.C3H5F3.C2H6.CH4/c1-3-5-8(2)6-4-7-8;1-2-8-6-4-3-5-7-8;1-3-4-9-5-7(2,8)6-9;1-2-5-8-6-3-4-7(8)9;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;2*1-2-5-8-6-3-4-7-8;1-2-7-5-3-4-6-7;1-3-6-4-7-5-8(6)2;1-3-6-4-7-8(2)5-6;1-6-2-4-7-5-3-6;1-2-6-3-4-7-5-6;1-2-5-3-6-4-7-5;1-2-5-3-6-7-4-5;1-3-4-5(2)6;1-2-5-3-4-5;1-3-4-7(2,5)6;2*1-3-4-2;1-2-3(4,5)6;1-2;/h3-7H2,1-2H3;3-7H,2H2,1H3;3-6H2,1-2H3;2-6H2,1H3;2*3-6H,2H2,1H3;2-7H2,1H3;3-4,6-7H,2,5H2,1H3;7H,2-6H2,1H3;2*4-5H,3H2,1-2H3;6H,2-5H2,1H3;3-5H,2H2,1H3;2*3-4H,2H2,1H3,(H,6,7);3-4H2,1-2H3;5H,2-4H2,1H3;3-4H2,1-2H3;2*3-4H2,1-2H3;2H2,1H3;1-2H3;1H4
• InChIKey: SHPWUQUTKOHPRS-UHFFFAOYSA-N
• XLogP: 34.99
• TPSA: 224.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2159.40
LogP ≤ 5	34.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane?

The IUPAC name of butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane (CID 160837732) is butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane.

What is the SMILES notation for butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane?

The canonical SMILES for butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane is C.CC.CC1CCOCC1.CCC(F)(F)F.CCC1CC1.CCC1CCCC1.CCCC.CCCC.CCCC(C)=O.CCCC1(C)CCC1.CCCN1CC(C)(F)C1.CCCN1CCCC1.CCCN1CCCC1=O.CCCS(C)(=O)=O.CCCn1cccc1.CCc1ccccc1.CCc1cccnc1.CCc1ccncc1.CCc1ccoc1.CCc1cn[nH]c1.CCc1cnc[nH]1.CCc1cncn1C.CCc1cnn(C)c1.

What is the InChIKey of butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane?

The InChIKey is SHPWUQUTKOHPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.C8H10.C7H14FN.C7H13NO.2C7H9N.C7H15N.C7H11N.C7H14.2C6H10N2.C6H12O.C6H8O.2C5H8N2.C5H10O.C5H10.C4H10O2S.2C4H10.C3H5F3.C2H6.CH4/c1-3-5-8(2)6-4-7-8;1-2-8-6-4-3-5-7-8;1-3-4-9-5-7(2,8)6-9;1-2-5-8-6-3-4-7(8)9;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;2*1-2-5-8-6-3-4-7-8;1-2-7-5-3-4-6-7;1-3-6-4-7-5-8(6)2;1-3-6-4-7-8(2)5-6;1-6-2-4-7-5-3-6;1-2-6-3-4-7-5-6;1-2-5-3-6-4-7-5;1-2-5-3-6-7-4-5;1-3-4-5(2)6;1-2-5-3-4-5;1-3-4-7(2,5)6;2*1-3-4-2;1-2-3(4,5)6;1-2;/h3-7H2,1-2H3;3-7H,2H2,1H3;3-6H2,1-2H3;2-6H2,1H3;2*3-6H,2H2,1H3;2-7H2,1H3;3-4,6-7H,2,5H2,1H3;7H,2-6H2,1H3;2*4-5H,3H2,1-2H3;6H,2-5H2,1H3;3-5H,2H2,1H3;2*3-4H,2H2,1H3,(H,6,7);3-4H2,1-2H3;5H,2-4H2,1H3;3-4H2,1-2H3;2*3-4H2,1-2H3;2H2,1H3;1-2H3;1H4.

What are the key properties of butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane?

butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane has a molecular weight of 2159.40 g/mol, XLogP of 34.99, 26 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for butane;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;3-ethylfuran;5-ethyl-1H-imidazole;5-ethyl-1-methylimidazole;4-ethyl-1-methylpyrazole;4-ethyl-1H-pyrazole;3-ethylpyridine;4-ethylpyridine;3-fluoro-3-methyl-1-propylazetidine;methane;4-methyloxane;1-methyl-1-propylcyclobutane;1-methylsulfonylpropane;pentan-2-one;1-propylpyrrole;1-propylpyrrolidine;1-propylpyrrolidin-2-one;1,1,1-trifluoropropane is sourced from PubChem (CID 160837732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).