3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol

C14H14O2S — CID 102327581

IUPAC3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol
SMILESCc1cc(O)c(Sc2ccccc2)c(C)c1O
InChIInChI=1S/C14H14O2S/c1-9-8-12(15)14(10(2)13(9)16)17-11-6-4-3-5-7-11/h3-8,15-16H,1-2H3
InChIKeyMFTKUZNNXWPQED-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.87
Rot. Bonds2

About 3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol

3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol (PubChem CID 102327581) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol.

Molecular Properties

Compound Name3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol
PubChem CID102327581
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol
SMILESCc1cc(O)c(Sc2ccccc2)c(C)c1O
InChIInChI=1S/C14H14O2S/c1-9-8-12(15)14(10(2)13(9)16)17-11-6-4-3-5-7-11/h3-8,15-16H,1-2H3
InChIKeyMFTKUZNNXWPQED-UHFFFAOYSA-N
XLogP3.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol?
The IUPAC name of 3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol (CID 102327581) is 3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol.
What is the SMILES notation for 3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol?
The canonical SMILES for 3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol is Cc1cc(O)c(Sc2ccccc2)c(C)c1O.
What is the InChIKey of 3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol?
The InChIKey is MFTKUZNNXWPQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-9-8-12(15)14(10(2)13(9)16)17-11-6-4-3-5-7-11/h3-8,15-16H,1-2H3.
What are the key properties of 3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol?
3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol has a molecular weight of 246.33 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-phenylsulfanylbenzene-1,4-diol is sourced from PubChem (CID 102327581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).