cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene

C28H48S — CID 159329708

IUPACcumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene
SMILESCC(C)C(C)C.CC(C)C1CC1.CC(C)c1ccccc1.CC(C)c1cccs1
InChIInChI=1S/C9H12.C7H10S.C6H12.C6H14/c1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-8-7;1-5(2)6-3-4-6;1-5(2)6(3)4/h3-8H,1-2H3;3-6H,1-2H3;5-6H,3-4H2,1-2H3;5-6H,1-4H3
InChIKeyLEUZIDAJVNEFNG-UHFFFAOYSA-N
MW416.76 g/mol
LogP10.03
Rot. Bonds4

About cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene

cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene (PubChem CID 159329708) has the molecular formula C28H48S and a molecular weight of 416.76 g/mol. Its IUPAC name is cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene.

Molecular Properties

Compound Namecumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene
PubChem CID159329708
Molecular FormulaC28H48S
Molecular Weight416.76 g/mol
Exact Mass416.35
IUPAC Namecumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene
SMILESCC(C)C(C)C.CC(C)C1CC1.CC(C)c1ccccc1.CC(C)c1cccs1
InChIInChI=1S/C9H12.C7H10S.C6H12.C6H14/c1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-8-7;1-5(2)6-3-4-6;1-5(2)6(3)4/h3-8H,1-2H3;3-6H,1-2H3;5-6H,3-4H2,1-2H3;5-6H,1-4H3
InChIKeyLEUZIDAJVNEFNG-UHFFFAOYSA-N
XLogP10.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.76
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 43786611
propan-2-ylcyclodecapentaene
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CID 161233504
1-cyclopropyl-N-[phenyl(thiophen-2-yl)methyl]propan-2-amine
CID 115707556
N-[cyclopropyl(phenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 43724241
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CID 54306132
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CID 159490121
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CID 21225480

Frequently Asked Questions

What is the IUPAC name of cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene?
The IUPAC name of cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene (CID 159329708) is cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene.
What is the SMILES notation for cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene?
The canonical SMILES for cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene is CC(C)C(C)C.CC(C)C1CC1.CC(C)c1ccccc1.CC(C)c1cccs1.
What is the InChIKey of cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene?
The InChIKey is LEUZIDAJVNEFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C7H10S.C6H12.C6H14/c1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-3-5-8-7;1-5(2)6-3-4-6;1-5(2)6(3)4/h3-8H,1-2H3;3-6H,1-2H3;5-6H,3-4H2,1-2H3;5-6H,1-4H3.
What are the key properties of cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene?
cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene has a molecular weight of 416.76 g/mol, XLogP of 10.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2,3-dimethylbutane;propan-2-ylcyclopropane;2-propan-2-ylthiophene is sourced from PubChem (CID 159329708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).