1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene

C20H26S — CID 123934266

IUPAC1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene
SMILESCc1ccc(SC(C)(C)c2cccc(CC(C)C)c2)cc1
InChIInChI=1S/C20H26S/c1-15(2)13-17-7-6-8-18(14-17)20(4,5)21-19-11-9-16(3)10-12-19/h6-12,14-15H,13H2,1-5H3
InChIKeyHWAALLWRWJYIGY-UHFFFAOYSA-N
MW298.50 g/mol
LogP6.22
Rot. Bonds5

About 1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene

1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene (PubChem CID 123934266) has the molecular formula C20H26S and a molecular weight of 298.50 g/mol. Its IUPAC name is 1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene
PubChem CID123934266
Molecular FormulaC20H26S
Molecular Weight298.50 g/mol
Exact Mass298.18
IUPAC Name1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene
SMILESCc1ccc(SC(C)(C)c2cccc(CC(C)C)c2)cc1
InChIInChI=1S/C20H26S/c1-15(2)13-17-7-6-8-18(14-17)20(4,5)21-19-11-9-16(3)10-12-19/h6-12,14-15H,13H2,1-5H3
InChIKeyHWAALLWRWJYIGY-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.50
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,5-dimethylphenyl)-1-[3-(2-methylpropyl)phenyl]ethanol
CID 116542789
2-[3-(2-methylpropyl)phenyl]butan-2-ol
CID 116542302
1-amino-2-[3-(2-methylpropyl)phenyl]propan-2-ol
CID 116542792
2-[3-(2-methylpropyl)phenyl]-1-phenylpropan-2-amine
CID 116542994
2-[3-(2-methylpropyl)phenyl]-1-phenylpropan-2-ol
CID 116542343
2,2-difluoro-2-[3-(2-methylpropyl)phenyl]ethanol
CID 105425775
1-bromo-4-tert-butyl-2-(2-methylpropyl)benzene;1-tert-butyl-3-(2-methylpropyl)benzene
CID 163429812
1-(4-fluorophenyl)-1-[3-(2-methylpropyl)phenyl]ethanol
CID 116542275
2-[3-(2-methylpropyl)phenyl]-1-(propan-2-ylamino)propan-2-ol
CID 116546306
1-cyclopropyl-2-[3-(2-methylpropyl)phenyl]propan-2-ol
CID 116542889
2,2-difluoro-2-[3-(2-methylpropyl)phenyl]acetic acid
CID 116545513
1-(1,1-diphenylethylsulfanyl)-4-methylbenzene
CID 4070720

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene?
The IUPAC name of 1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene (CID 123934266) is 1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene.
What is the SMILES notation for 1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene?
The canonical SMILES for 1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene is Cc1ccc(SC(C)(C)c2cccc(CC(C)C)c2)cc1.
What is the InChIKey of 1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene?
The InChIKey is HWAALLWRWJYIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26S/c1-15(2)13-17-7-6-8-18(14-17)20(4,5)21-19-11-9-16(3)10-12-19/h6-12,14-15H,13H2,1-5H3.
What are the key properties of 1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene?
1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene has a molecular weight of 298.50 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylsulfanyl]benzene is sourced from PubChem (CID 123934266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).