ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene

C49H80O4S — CID 161271074

IUPACethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene
SMILESC.CC.CC.CC.CC.CC(C)C(=O)Cc1ccccc1.CC(C)C(=O)c1ccccc1.CC(C)Cc1ccccc1.CC(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O.C10H12O.C10H14.C9H12O2S.4C2H6.CH4/c1-9(2)11(12)8-10-6-4-3-5-7-10;1-8(2)10(11)9-6-4-3-5-7-9;1-9(2)8-10-6-4-3-5-7-10;1-8(2)12(10,11)9-6-4-3-5-7-9;4*1-2;/h3-7,9H,8H2,1-2H3;3-8H,1-2H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;4*1-2H3;1H4
InChIKeyVDVAHHRZVFHHEB-UHFFFAOYSA-N
MW765.24 g/mol
LogP14.47
Rot. Bonds9

About ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene

ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene (PubChem CID 161271074) has the molecular formula C49H80O4S and a molecular weight of 765.24 g/mol. Its IUPAC name is ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Nameethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene
PubChem CID161271074
Molecular FormulaC49H80O4S
Molecular Weight765.24 g/mol
Exact Mass764.58
IUPAC Nameethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene
SMILESC.CC.CC.CC.CC.CC(C)C(=O)Cc1ccccc1.CC(C)C(=O)c1ccccc1.CC(C)Cc1ccccc1.CC(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O.C10H12O.C10H14.C9H12O2S.4C2H6.CH4/c1-9(2)11(12)8-10-6-4-3-5-7-10;1-8(2)10(11)9-6-4-3-5-7-9;1-9(2)8-10-6-4-3-5-7-10;1-8(2)12(10,11)9-6-4-3-5-7-9;4*1-2;/h3-7,9H,8H2,1-2H3;3-8H,1-2H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;4*1-2H3;1H4
InChIKeyVDVAHHRZVFHHEB-UHFFFAOYSA-N
XLogP14.47
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.24
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998
ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene
CID 160599750
(2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one
CID 135042830
ethane;2-methylpropylbenzene
CID 162200929
butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene)
CID 167628603
methane;1-methyl-4-(2-methylpropyl)benzene;tris(1-methyl-4-[[4-(2-methylpropyl)phenyl]methylsulfonyl]benzene);tris(1-(4-methylphenyl)-2-[4-(2-methylpropyl)phenyl]ethanone);2-[4-(2-methylpropyl)phenyl]-1-phenylethanone
CID 162180580
1-chloro-2-methylpropane;methane;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 159064211
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
(2R)-2-benzyl-3-(dimethylamino)-1-phenylpropan-1-one
CID 97356031
cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 159235371
2-phenyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974889
2,3-dichloro-1,5-diphenylpentane-1,4-dione
CID 90920712

Frequently Asked Questions

What is the IUPAC name of ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene?
The IUPAC name of ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene (CID 161271074) is ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene.
What is the SMILES notation for ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene?
The canonical SMILES for ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene is C.CC.CC.CC.CC.CC(C)C(=O)Cc1ccccc1.CC(C)C(=O)c1ccccc1.CC(C)Cc1ccccc1.CC(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene?
The InChIKey is VDVAHHRZVFHHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C10H12O.C10H14.C9H12O2S.4C2H6.CH4/c1-9(2)11(12)8-10-6-4-3-5-7-10;1-8(2)10(11)9-6-4-3-5-7-9;1-9(2)8-10-6-4-3-5-7-10;1-8(2)12(10,11)9-6-4-3-5-7-9;4*1-2;/h3-7,9H,8H2,1-2H3;3-8H,1-2H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;4*1-2H3;1H4.
What are the key properties of ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene?
ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene has a molecular weight of 765.24 g/mol, XLogP of 14.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene is sourced from PubChem (CID 161271074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).