1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene

C16H18O3S — CID 12722992

IUPAC1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene
SMILESCOc1cc(OC)c(Sc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C16H18O3S/c1-11-5-7-13(8-6-11)20-16-14(18-3)9-12(17-2)10-15(16)19-4/h5-10H,1-4H3
InChIKeyUUWHPYQNMBMPNT-UHFFFAOYSA-N
MW290.38 g/mol
LogP4.17
Rot. Bonds5

About 1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene

1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene (PubChem CID 12722992) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene
PubChem CID12722992
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene
SMILESCOc1cc(OC)c(Sc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C16H18O3S/c1-11-5-7-13(8-6-11)20-16-14(18-3)9-12(17-2)10-15(16)19-4/h5-10H,1-4H3
InChIKeyUUWHPYQNMBMPNT-UHFFFAOYSA-N
XLogP4.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.17
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-(4-methylphenyl)sulfanylbenzene?
The IUPAC name of 1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene (CID 12722992) is 1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene.
What is the SMILES notation for 1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene?
The canonical SMILES for 1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene is COc1cc(OC)c(Sc2ccc(C)cc2)c(OC)c1.
What is the InChIKey of 1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene?
The InChIKey is UUWHPYQNMBMPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-11-5-7-13(8-6-11)20-16-14(18-3)9-12(17-2)10-15(16)19-4/h5-10H,1-4H3.
What are the key properties of 1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene?
1,3,5-trimethoxy-2-(4-methylphenyl)sulfanylbenzene has a molecular weight of 290.38 g/mol, XLogP of 4.17, 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-(4-methylphenyl)sulfanylbenzene is sourced from PubChem (CID 12722992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).