4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate

C60H89NO5S — CID 161187255

IUPAC4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate
SMILESCC.CC.CC.CC.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)C(=O)Nc1ccccc1.CCC(C)C(=O)OCCc1ccccc1.CCC(C)c1cccc2c1sc1ccccc12
InChIInChI=1S/C16H16S.C13H18O2.C12H16O2.C11H15NO.4C2H6/c1-3-11(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(13)12-10-7-5-4-6-8-10;4*1-2/h4-11H,3H2,1-2H3;4-8,11H,3,9-10H2,1-2H3;5-9H,4H2,1-3H3;4-9H,3H2,1-2H3,(H,12,13);4*1-2H3
InChIKeyUTFZCZQYPCLFME-UHFFFAOYSA-N
MW936.44 g/mol
LogP18.19
Rot. Bonds13

About 4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate

4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate (PubChem CID 161187255) has the molecular formula C60H89NO5S and a molecular weight of 936.44 g/mol. Its IUPAC name is 4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate.

Molecular Properties

Compound Name4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate
PubChem CID161187255
Molecular FormulaC60H89NO5S
Molecular Weight936.44 g/mol
Exact Mass935.65
IUPAC Name4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate
SMILESCC.CC.CC.CC.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)C(=O)Nc1ccccc1.CCC(C)C(=O)OCCc1ccccc1.CCC(C)c1cccc2c1sc1ccccc12
InChIInChI=1S/C16H16S.C13H18O2.C12H16O2.C11H15NO.4C2H6/c1-3-11(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(13)12-10-7-5-4-6-8-10;4*1-2/h4-11H,3H2,1-2H3;4-8,11H,3,9-10H2,1-2H3;5-9H,4H2,1-3H3;4-9H,3H2,1-2H3,(H,12,13);4*1-2H3
InChIKeyUTFZCZQYPCLFME-UHFFFAOYSA-N
XLogP18.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.44
LogP ≤ 518.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate?
The IUPAC name of 4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate (CID 161187255) is 4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate.
What is the SMILES notation for 4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate?
The canonical SMILES for 4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate is CC.CC.CC.CC.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)C(=O)Nc1ccccc1.CCC(C)C(=O)OCCc1ccccc1.CCC(C)c1cccc2c1sc1ccccc12.
What is the InChIKey of 4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate?
The InChIKey is UTFZCZQYPCLFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S.C13H18O2.C12H16O2.C11H15NO.4C2H6/c1-3-11(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(13)12-10-7-5-4-6-8-10;4*1-2/h4-11H,3H2,1-2H3;4-8,11H,3,9-10H2,1-2H3;5-9H,4H2,1-3H3;4-9H,3H2,1-2H3,(H,12,13);4*1-2H3.
What are the key properties of 4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate?
4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate has a molecular weight of 936.44 g/mol, XLogP of 18.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yldibenzothiophene;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate is sourced from PubChem (CID 161187255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).