1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene

C26H38O2S — CID 178156284

IUPAC1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene
SMILESCCCCSc1cc(C)c(C)c(-c2c(C)c(C)cc(CCCC)c2OC)c1OC
InChIInChI=1S/C26H38O2S/c1-9-11-13-21-15-17(3)19(5)23(25(21)27-7)24-20(6)18(4)16-22(26(24)28-8)29-14-12-10-2/h15-16H,9-14H2,1-8H3
InChIKeyGLBGUMRRSFWHQX-UHFFFAOYSA-N
MW414.66 g/mol
LogP7.84
Rot. Bonds10

About 1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene

1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene (PubChem CID 178156284) has the molecular formula C26H38O2S and a molecular weight of 414.66 g/mol. Its IUPAC name is 1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene
PubChem CID178156284
Molecular FormulaC26H38O2S
Molecular Weight414.66 g/mol
Exact Mass414.26
IUPAC Name1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene
SMILESCCCCSc1cc(C)c(C)c(-c2c(C)c(C)cc(CCCC)c2OC)c1OC
InChIInChI=1S/C26H38O2S/c1-9-11-13-21-15-17(3)19(5)23(25(21)27-7)24-20(6)18(4)16-22(26(24)28-8)29-14-12-10-2/h15-16H,9-14H2,1-8H3
InChIKeyGLBGUMRRSFWHQX-UHFFFAOYSA-N
XLogP7.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene?
The IUPAC name of 1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene (CID 178156284) is 1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene.
What is the SMILES notation for 1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene?
The canonical SMILES for 1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene is CCCCSc1cc(C)c(C)c(-c2c(C)c(C)cc(CCCC)c2OC)c1OC.
What is the InChIKey of 1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene?
The InChIKey is GLBGUMRRSFWHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2S/c1-9-11-13-21-15-17(3)19(5)23(25(21)27-7)24-20(6)18(4)16-22(26(24)28-8)29-14-12-10-2/h15-16H,9-14H2,1-8H3.
What are the key properties of 1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene?
1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene has a molecular weight of 414.66 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene is sourced from PubChem (CID 178156284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).