2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one

C14H12O3S — CID 155279274

IUPAC2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(Sc2cccc(=O)c(O)c2O)cc1
InChIInChI=1S/C14H12O3S/c1-9-5-7-10(8-6-9)18-12-4-2-3-11(15)13(16)14(12)17/h2-8H,1H3,(H2,15,16,17)
InChIKeyXHYCHVJZOXVXIZ-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.92
Rot. Bonds2

About 2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one

2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one (PubChem CID 155279274) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one
PubChem CID155279274
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccc(Sc2cccc(=O)c(O)c2O)cc1
InChIInChI=1S/C14H12O3S/c1-9-5-7-10(8-6-9)18-12-4-2-3-11(15)13(16)14(12)17/h2-8H,1H3,(H2,15,16,17)
InChIKeyXHYCHVJZOXVXIZ-UHFFFAOYSA-N
XLogP2.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one (CID 155279274) is 2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one is Cc1ccc(Sc2cccc(=O)c(O)c2O)cc1.
What is the InChIKey of 2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one?
The InChIKey is XHYCHVJZOXVXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c1-9-5-7-10(8-6-9)18-12-4-2-3-11(15)13(16)14(12)17/h2-8H,1H3,(H2,15,16,17).
What are the key properties of 2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one?
2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one has a molecular weight of 260.31 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-(4-methylphenyl)sulfanylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 155279274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).