9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene

C18H16O3S2 — CID 177460731

IUPAC9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene
SMILESCS(=O)/C(=C/c1c2ccccc2cc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C18H16O3S2/c1-22(19)18(23(2,20)21)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-12H,1-2H3/b18-12-
InChIKeyONFLGWIVMZYKFA-PDGQHHTCSA-N
MW344.46 g/mol
LogP3.71
Rot. Bonds3

About 9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene

9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene (PubChem CID 177460731) has the molecular formula C18H16O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene.

Molecular Properties

Compound Name9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene
PubChem CID177460731
Molecular FormulaC18H16O3S2
Molecular Weight344.46 g/mol
Exact Mass344.05
IUPAC Name9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene
SMILESCS(=O)/C(=C/c1c2ccccc2cc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C18H16O3S2/c1-22(19)18(23(2,20)21)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-12H,1-2H3/b18-12-
InChIKeyONFLGWIVMZYKFA-PDGQHHTCSA-N
XLogP3.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene?
The IUPAC name of 9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene (CID 177460731) is 9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene.
What is the SMILES notation for 9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene?
The canonical SMILES for 9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene is CS(=O)/C(=C/c1c2ccccc2cc2ccccc12)S(C)(=O)=O.
What is the InChIKey of 9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene?
The InChIKey is ONFLGWIVMZYKFA-PDGQHHTCSA-N. The full InChI is InChI=1S/C18H16O3S2/c1-22(19)18(23(2,20)21)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-12H,1-2H3/b18-12-.
What are the key properties of 9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene?
9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene has a molecular weight of 344.46 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-2-methylsulfinyl-2-methylsulfonylethenyl]anthracene is sourced from PubChem (CID 177460731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).