6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene

C193H297Cl3F3N3O7S2 — CID 165087275

IUPAC6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
SMILESC.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)(C#N)c1ccccc1.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(Cl)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)C(=O)Nc1ccccc1.CCC(C)C(=O)OCCc1ccccc1.CCC(C)c1ccc(Cl)c(Cl)c1.CCC(C)c1ccc2c(c1)oc1ccccc12.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CCC(C)c1cccc2c1SC1C=CC=CC21
InChIInChI=1S/C16H17N.C16H16O.C16H18S.C13H18O2.C12H16O2.C12H14O.C12H14S.C11H13F3.C11H15NO.C11H13N.C11H16.C10H12Cl2.C10H13Cl.13C2H6.6CH4/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-11(2)12-8-9-14-13-6-4-5-7-15(13)17-16(14)10-12;1-3-11(2)12-8-6-9-14-13-7-4-5-10-15(13)17-16(12)14;1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;1-3-9(2)11(13)12-10-7-5-4-6-8-10;1-3-11(2,9-12)10-7-5-4-6-8-10;1-4-11(2,3)10-8-6-5-7-9-10;1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-10(2,11)9-7-5-4-6-8-9;13*1-2;;;;;;/h4-11,17H,3H2,1-2H3;4-11H,3H2,1-2H3;4-11,13,15H,3H2,1-2H3;4-8,11H,3,9-10H2,1-2H3;5-9H,4H2,1-3H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-9H,3H2,1-2H3,(H,12,13);4-8H,3H2,1-2H3;5-9H,4H2,1-3H3;4-7H,3H2,1-2H3;4-8H,3H2,1-2H3;13*1-2H3;6*1H4
InChIKeyWCKOEYCYJHRMPP-UHFFFAOYSA-N
MW2999.00 g/mol
LogP67.08
Rot. Bonds31

About 6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene

6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (PubChem CID 165087275) has the molecular formula C193H297Cl3F3N3O7S2 and a molecular weight of 2999.00 g/mol. Its IUPAC name is 6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
PubChem CID165087275
Molecular FormulaC193H297Cl3F3N3O7S2
Molecular Weight2999.00 g/mol
Exact Mass2995.14
IUPAC Name6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
SMILESC.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)(C#N)c1ccccc1.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(Cl)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)C(=O)Nc1ccccc1.CCC(C)C(=O)OCCc1ccccc1.CCC(C)c1ccc(Cl)c(Cl)c1.CCC(C)c1ccc2c(c1)oc1ccccc12.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CCC(C)c1cccc2c1SC1C=CC=CC21
InChIInChI=1S/C16H17N.C16H16O.C16H18S.C13H18O2.C12H16O2.C12H14O.C12H14S.C11H13F3.C11H15NO.C11H13N.C11H16.C10H12Cl2.C10H13Cl.13C2H6.6CH4/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-11(2)12-8-9-14-13-6-4-5-7-15(13)17-16(14)10-12;1-3-11(2)12-8-6-9-14-13-7-4-5-10-15(13)17-16(12)14;1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;1-3-9(2)11(13)12-10-7-5-4-6-8-10;1-3-11(2,9-12)10-7-5-4-6-8-10;1-4-11(2,3)10-8-6-5-7-9-10;1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-10(2,11)9-7-5-4-6-8-9;13*1-2;;;;;;/h4-11,17H,3H2,1-2H3;4-11H,3H2,1-2H3;4-11,13,15H,3H2,1-2H3;4-8,11H,3,9-10H2,1-2H3;5-9H,4H2,1-3H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-9H,3H2,1-2H3,(H,12,13);4-8H,3H2,1-2H3;5-9H,4H2,1-3H3;4-7H,3H2,1-2H3;4-8H,3H2,1-2H3;13*1-2H3;6*1H4
InChIKeyWCKOEYCYJHRMPP-UHFFFAOYSA-N
XLogP67.08
TPSA147.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms211
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002999.00
LogP ≤ 567.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?
The IUPAC name of 6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene (CID 165087275) is 6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene.
What is the SMILES notation for 6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?
The canonical SMILES for 6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC(C)(C#N)c1ccccc1.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)(C)c1ccccc1.CCC(C)(Cl)c1ccccc1.CCC(C)(c1ccccc1)C(F)(F)F.CCC(C)C(=O)Nc1ccccc1.CCC(C)C(=O)OCCc1ccccc1.CCC(C)c1ccc(Cl)c(Cl)c1.CCC(C)c1ccc2c(c1)oc1ccccc12.CCC(C)c1ccc2ccoc2c1.CCC(C)c1ccc2sccc2c1.CCC(C)c1cccc2[nH]c3ccccc3c12.CCC(C)c1cccc2c1SC1C=CC=CC21.
What is the InChIKey of 6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?
The InChIKey is WCKOEYCYJHRMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N.C16H16O.C16H18S.C13H18O2.C12H16O2.C12H14O.C12H14S.C11H13F3.C11H15NO.C11H13N.C11H16.C10H12Cl2.C10H13Cl.13C2H6.6CH4/c1-3-11(2)12-8-6-10-15-16(12)13-7-4-5-9-14(13)17-15;1-3-11(2)12-8-9-14-13-6-4-5-7-15(13)17-16(14)10-12;1-3-11(2)12-8-6-9-14-13-7-4-5-10-15(13)17-16(12)14;1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-3-9(2)11-5-4-10-6-7-13-12(10)8-11;1-3-9(2)10-4-5-12-11(8-10)6-7-13-12;1-3-10(2,11(12,13)14)9-7-5-4-6-8-9;1-3-9(2)11(13)12-10-7-5-4-6-8-10;1-3-11(2,9-12)10-7-5-4-6-8-10;1-4-11(2,3)10-8-6-5-7-9-10;1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-10(2,11)9-7-5-4-6-8-9;13*1-2;;;;;;/h4-11,17H,3H2,1-2H3;4-11H,3H2,1-2H3;4-11,13,15H,3H2,1-2H3;4-8,11H,3,9-10H2,1-2H3;5-9H,4H2,1-3H3;2*4-9H,3H2,1-2H3;4-8H,3H2,1-2H3;4-9H,3H2,1-2H3,(H,12,13);4-8H,3H2,1-2H3;5-9H,4H2,1-3H3;4-7H,3H2,1-2H3;4-8H,3H2,1-2H3;13*1-2H3;6*1H4.
What are the key properties of 6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene?
6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene has a molecular weight of 2999.00 g/mol, XLogP of 67.08, 31 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-4a,9b-dihydrodibenzothiophene;6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;4-butan-2-yl-1,2-dichlorobenzene;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-N-phenylbutanamide;2-methyl-2-phenylbutanenitrile;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene is sourced from PubChem (CID 165087275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).