(4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone

C13H12O3S2 — CID 43338791

IUPAC(4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C13H12O3S2/c1-9-3-8-12(17-9)13(14)10-4-6-11(7-5-10)18(2,15)16/h3-8H,1-2H3
InChIKeyQGDDRFGLBLXPFB-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.69
Rot. Bonds3

About (4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone

(4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone (PubChem CID 43338791) has the molecular formula C13H12O3S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone
PubChem CID43338791
Molecular FormulaC13H12O3S2
Molecular Weight280.37 g/mol
Exact Mass280.02
IUPAC Name(4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C13H12O3S2/c1-9-3-8-12(17-9)13(14)10-4-6-11(7-5-10)18(2,15)16/h3-8H,1-2H3
InChIKeyQGDDRFGLBLXPFB-UHFFFAOYSA-N
XLogP2.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone?
The IUPAC name of (4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone (CID 43338791) is (4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for (4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for (4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of (4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone?
The InChIKey is QGDDRFGLBLXPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S2/c1-9-3-8-12(17-9)13(14)10-4-6-11(7-5-10)18(2,15)16/h3-8H,1-2H3.
What are the key properties of (4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone?
(4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone has a molecular weight of 280.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 43338791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).