4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol

C14H14O2S — CID 145421044

IUPAC4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol
SMILESC=S(=O)(c1ccc(C)cc1)c1ccc(O)cc1
InChIInChI=1S/C14H14O2S/c1-11-3-7-13(8-4-11)17(2,16)14-9-5-12(15)6-10-14/h3-10,15H,2H2,1H3
InChIKeyGPUPTDGXIUNNQK-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.84
Rot. Bonds2

About 4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol

4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol (PubChem CID 145421044) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol.

Molecular Properties

Compound Name4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol
PubChem CID145421044
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol
SMILESC=S(=O)(c1ccc(C)cc1)c1ccc(O)cc1
InChIInChI=1S/C14H14O2S/c1-11-3-7-13(8-4-11)17(2,16)14-9-5-12(15)6-10-14/h3-10,15H,2H2,1H3
InChIKeyGPUPTDGXIUNNQK-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol?
The IUPAC name of 4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol (CID 145421044) is 4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol.
What is the SMILES notation for 4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol?
The canonical SMILES for 4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol is C=S(=O)(c1ccc(C)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol?
The InChIKey is GPUPTDGXIUNNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-11-3-7-13(8-4-11)17(2,16)14-9-5-12(15)6-10-14/h3-10,15H,2H2,1H3.
What are the key properties of 4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol?
4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol has a molecular weight of 246.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]phenol is sourced from PubChem (CID 145421044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).