3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran

C59H82N2O3S — CID 159748113

IUPAC3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran
SMILESCC(C)CCS(=O)(=O)c1ccccc1.CC(C)c1ccoc1.CC(C)c1nc2ccccc2[nH]1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C11H16O2S.C11H16.C10H12N2.2C10H14.C7H10O/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11;1-9(2)8-11-6-4-10(3)5-7-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;2*1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-8-5-7/h3-7,10H,8-9H2,1-2H3;4-7,9H,8H2,1-3H3;3-7H,1-2H3,(H,11,12);2*4-8H,1-3H3;3-6H,1-2H3
InChIKeyNDHQAXNSGGKWFA-UHFFFAOYSA-N
MW899.38 g/mol
LogP17.03
Rot. Bonds10

About 3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran

3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran (PubChem CID 159748113) has the molecular formula C59H82N2O3S and a molecular weight of 899.38 g/mol. Its IUPAC name is 3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran.

Molecular Properties

Compound Name3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran
PubChem CID159748113
Molecular FormulaC59H82N2O3S
Molecular Weight899.38 g/mol
Exact Mass898.60
IUPAC Name3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran
SMILESCC(C)CCS(=O)(=O)c1ccccc1.CC(C)c1ccoc1.CC(C)c1nc2ccccc2[nH]1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C11H16O2S.C11H16.C10H12N2.2C10H14.C7H10O/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11;1-9(2)8-11-6-4-10(3)5-7-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;2*1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-8-5-7/h3-7,10H,8-9H2,1-2H3;4-7,9H,8H2,1-3H3;3-7H,1-2H3,(H,11,12);2*4-8H,1-3H3;3-6H,1-2H3
InChIKeyNDHQAXNSGGKWFA-UHFFFAOYSA-N
XLogP17.03
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.38
LogP ≤ 517.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran?
The IUPAC name of 3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran (CID 159748113) is 3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran.
What is the SMILES notation for 3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran?
The canonical SMILES for 3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran is CC(C)CCS(=O)(=O)c1ccccc1.CC(C)c1ccoc1.CC(C)c1nc2ccccc2[nH]1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(CC(C)C)cc1.
What is the InChIKey of 3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran?
The InChIKey is NDHQAXNSGGKWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S.C11H16.C10H12N2.2C10H14.C7H10O/c1-10(2)8-9-14(12,13)11-6-4-3-5-7-11;1-9(2)8-11-6-4-10(3)5-7-11;1-7(2)10-11-8-5-3-4-6-9(8)12-10;2*1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-8-5-7/h3-7,10H,8-9H2,1-2H3;4-7,9H,8H2,1-3H3;3-7H,1-2H3,(H,11,12);2*4-8H,1-3H3;3-6H,1-2H3.
What are the key properties of 3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran?
3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran has a molecular weight of 899.38 g/mol, XLogP of 17.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutylsulfonylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-propan-2-yl-1H-benzimidazole;3-propan-2-ylfuran is sourced from PubChem (CID 159748113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).