4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol

C13H20O3S — CID 143238614

IUPAC4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol
SMILESCCCCSc1c(O)c(C)c(O)c(C)c1OC
InChIInChI=1S/C13H20O3S/c1-5-6-7-17-13-11(15)8(2)10(14)9(3)12(13)16-4/h14-15H,5-7H2,1-4H3
InChIKeyQZDDOZHJEDARAU-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.62
Rot. Bonds5

About 4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol

4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol (PubChem CID 143238614) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol.

Molecular Properties

Compound Name4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol
PubChem CID143238614
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol
SMILESCCCCSc1c(O)c(C)c(O)c(C)c1OC
InChIInChI=1S/C13H20O3S/c1-5-6-7-17-13-11(15)8(2)10(14)9(3)12(13)16-4/h14-15H,5-7H2,1-4H3
InChIKeyQZDDOZHJEDARAU-UHFFFAOYSA-N
XLogP3.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol?
The IUPAC name of 4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol (CID 143238614) is 4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol.
What is the SMILES notation for 4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol?
The canonical SMILES for 4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol is CCCCSc1c(O)c(C)c(O)c(C)c1OC.
What is the InChIKey of 4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol?
The InChIKey is QZDDOZHJEDARAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-5-6-7-17-13-11(15)8(2)10(14)9(3)12(13)16-4/h14-15H,5-7H2,1-4H3.
What are the key properties of 4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol?
4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol has a molecular weight of 256.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol is sourced from PubChem (CID 143238614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).