1,3,5-trimethoxy-2-phenylsulfanylbenzene

C15H16O3S — CID 12722989

IUPAC1,3,5-trimethoxy-2-phenylsulfanylbenzene
SMILESCOc1cc(OC)c(Sc2ccccc2)c(OC)c1
InChIInChI=1S/C15H16O3S/c1-16-11-9-13(17-2)15(14(10-11)18-3)19-12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyBXQNUHIMRDFKPM-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.86
Rot. Bonds5

About 1,3,5-trimethoxy-2-phenylsulfanylbenzene

1,3,5-trimethoxy-2-phenylsulfanylbenzene (PubChem CID 12722989) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-phenylsulfanylbenzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-phenylsulfanylbenzene
PubChem CID12722989
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name1,3,5-trimethoxy-2-phenylsulfanylbenzene
SMILESCOc1cc(OC)c(Sc2ccccc2)c(OC)c1
InChIInChI=1S/C15H16O3S/c1-16-11-9-13(17-2)15(14(10-11)18-3)19-12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyBXQNUHIMRDFKPM-UHFFFAOYSA-N
XLogP3.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2-phenylsulfanylbenzene?
The IUPAC name of 1,3,5-trimethoxy-2-phenylsulfanylbenzene (CID 12722989) is 1,3,5-trimethoxy-2-phenylsulfanylbenzene.
What is the SMILES notation for 1,3,5-trimethoxy-2-phenylsulfanylbenzene?
The canonical SMILES for 1,3,5-trimethoxy-2-phenylsulfanylbenzene is COc1cc(OC)c(Sc2ccccc2)c(OC)c1.
What is the InChIKey of 1,3,5-trimethoxy-2-phenylsulfanylbenzene?
The InChIKey is BXQNUHIMRDFKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S/c1-16-11-9-13(17-2)15(14(10-11)18-3)19-12-7-5-4-6-8-12/h4-10H,1-3H3.
What are the key properties of 1,3,5-trimethoxy-2-phenylsulfanylbenzene?
1,3,5-trimethoxy-2-phenylsulfanylbenzene has a molecular weight of 276.36 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2-phenylsulfanylbenzene is sourced from PubChem (CID 12722989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).