3-methyl-6-methylsulfanylphenanthrene-9,10-dione

C16H12O2S — CID 170677221

IUPAC3-methyl-6-methylsulfanylphenanthrene-9,10-dione
SMILESCSc1ccc2c(c1)-c1cc(C)ccc1C(=O)C2=O
InChIInChI=1S/C16H12O2S/c1-9-3-5-11-13(7-9)14-8-10(19-2)4-6-12(14)16(18)15(11)17/h3-8H,1-2H3
InChIKeyRCBNKTCSKKARNO-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.76
Rot. Bonds1

About 3-methyl-6-methylsulfanylphenanthrene-9,10-dione

3-methyl-6-methylsulfanylphenanthrene-9,10-dione (PubChem CID 170677221) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-methyl-6-methylsulfanylphenanthrene-9,10-dione.

Molecular Properties

Compound Name3-methyl-6-methylsulfanylphenanthrene-9,10-dione
PubChem CID170677221
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name3-methyl-6-methylsulfanylphenanthrene-9,10-dione
SMILESCSc1ccc2c(c1)-c1cc(C)ccc1C(=O)C2=O
InChIInChI=1S/C16H12O2S/c1-9-3-5-11-13(7-9)14-8-10(19-2)4-6-12(14)16(18)15(11)17/h3-8H,1-2H3
InChIKeyRCBNKTCSKKARNO-UHFFFAOYSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-methylsulfanylphenanthrene-9,10-dione?
The IUPAC name of 3-methyl-6-methylsulfanylphenanthrene-9,10-dione (CID 170677221) is 3-methyl-6-methylsulfanylphenanthrene-9,10-dione.
What is the SMILES notation for 3-methyl-6-methylsulfanylphenanthrene-9,10-dione?
The canonical SMILES for 3-methyl-6-methylsulfanylphenanthrene-9,10-dione is CSc1ccc2c(c1)-c1cc(C)ccc1C(=O)C2=O.
What is the InChIKey of 3-methyl-6-methylsulfanylphenanthrene-9,10-dione?
The InChIKey is RCBNKTCSKKARNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c1-9-3-5-11-13(7-9)14-8-10(19-2)4-6-12(14)16(18)15(11)17/h3-8H,1-2H3.
What are the key properties of 3-methyl-6-methylsulfanylphenanthrene-9,10-dione?
3-methyl-6-methylsulfanylphenanthrene-9,10-dione has a molecular weight of 268.34 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-methylsulfanylphenanthrene-9,10-dione is sourced from PubChem (CID 170677221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).