1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene

C80H110F4O3S2 — CID 160594040

IUPAC1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene
SMILESC.CC(C)c1cccc2c1OCC2.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1F.CCOc1ccccc1C(C)C.COc1ccccc1C(C)C.CSc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccsc1C(C)C
InChIInChI=1S/C11H14O.C11H16O.C10H11F3.C10H14O.C10H14S.C10H14.C9H11F.C8H12S.CH4/c1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-4-12-11-8-6-5-7-10(11)9(2)3;1-7(2)8-5-3-4-6-9(8)10(11,12)13;2*1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-5-3-4-6-9(8)10;1-6(2)8-7(3)4-5-9-8;/h3-5,8H,6-7H2,1-2H3;5-9H,4H2,1-3H3;3-7H,1-2H3;2*4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;1H4
InChIKeyRDJXFXGDOBHWBV-UHFFFAOYSA-N
MW1259.88 g/mol
LogP26.02
Rot. Bonds12

About 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene

1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene (PubChem CID 160594040) has the molecular formula C80H110F4O3S2 and a molecular weight of 1259.88 g/mol. Its IUPAC name is 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene
PubChem CID160594040
Molecular FormulaC80H110F4O3S2
Molecular Weight1259.88 g/mol
Exact Mass1258.78
IUPAC Name1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene
SMILESC.CC(C)c1cccc2c1OCC2.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1F.CCOc1ccccc1C(C)C.COc1ccccc1C(C)C.CSc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccsc1C(C)C
InChIInChI=1S/C11H14O.C11H16O.C10H11F3.C10H14O.C10H14S.C10H14.C9H11F.C8H12S.CH4/c1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-4-12-11-8-6-5-7-10(11)9(2)3;1-7(2)8-5-3-4-6-9(8)10(11,12)13;2*1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-5-3-4-6-9(8)10;1-6(2)8-7(3)4-5-9-8;/h3-5,8H,6-7H2,1-2H3;5-9H,4H2,1-3H3;3-7H,1-2H3;2*4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;1H4
InChIKeyRDJXFXGDOBHWBV-UHFFFAOYSA-N
XLogP26.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.88
LogP ≤ 526.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene (CID 160594040) is 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene is C.CC(C)c1cccc2c1OCC2.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1F.CCOc1ccccc1C(C)C.COc1ccccc1C(C)C.CSc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccsc1C(C)C.
What is the InChIKey of 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene?
The InChIKey is RDJXFXGDOBHWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C11H16O.C10H11F3.C10H14O.C10H14S.C10H14.C9H11F.C8H12S.CH4/c1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-4-12-11-8-6-5-7-10(11)9(2)3;1-7(2)8-5-3-4-6-9(8)10(11,12)13;2*1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-5-3-4-6-9(8)10;1-6(2)8-7(3)4-5-9-8;/h3-5,8H,6-7H2,1-2H3;5-9H,4H2,1-3H3;3-7H,1-2H3;2*4-8H,1-3H3;4-8H,1-3H3;3-7H,1-2H3;4-6H,1-3H3;1H4.
What are the key properties of 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene?
1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene has a molecular weight of 1259.88 g/mol, XLogP of 26.02, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;methane;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylthiophene;1-methylsulfanyl-2-propan-2-ylbenzene;7-propan-2-yl-2,3-dihydro-1-benzofuran;1-propan-2-yl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 160594040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).