1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone

C13H11ClO3S2 — CID 64635830

IUPAC1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone
SMILESCc1cccc(S(=O)(=O)CC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C13H11ClO3S2/c1-9-3-2-4-10(7-9)19(16,17)8-11(15)12-5-6-13(14)18-12/h2-7H,8H2,1H3
InChIKeyMTZPKABMYPIZNU-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.37
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone

1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone (PubChem CID 64635830) has the molecular formula C13H11ClO3S2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone
PubChem CID64635830
Molecular FormulaC13H11ClO3S2
Molecular Weight314.82 g/mol
Exact Mass313.98
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone
SMILESCc1cccc(S(=O)(=O)CC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C13H11ClO3S2/c1-9-3-2-4-10(7-9)19(16,17)8-11(15)12-5-6-13(14)18-12/h2-7H,8H2,1H3
InChIKeyMTZPKABMYPIZNU-UHFFFAOYSA-N
XLogP3.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Phenylsulfonyl)-1-(thiophen-3-yl)ethanone
CID 44437618
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 52946899
(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 52947878
1-(5-(4-Chlorophenyl)-2-thienyl)ethanone
CID 2763587
5-(3-chlorobenzylidene)-5,6-dihydro-4H-thieno[2,3-b]thiin-4-one
CID 5703184
(2E)-1-(5-Chlorothiophen-2-yl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19556945
(E)-1-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 52943023
2-(P-Methylsulfonylbenzoyl)Thiophene
CID 21262955
(4-Chlorophenyl)(thiophen-3-yl)methanone
CID 15812442
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 52943433
(E)-3-(3,5-dichlorophenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 155527243
(E)-3-(3,5-dichlorophenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 155568559

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone (CID 64635830) is 1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone is Cc1cccc(S(=O)(=O)CC(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone?
The InChIKey is MTZPKABMYPIZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO3S2/c1-9-3-2-4-10(7-9)19(16,17)8-11(15)12-5-6-13(14)18-12/h2-7H,8H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone?
1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone has a molecular weight of 314.82 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(3-methylphenyl)sulfonylethanone is sourced from PubChem (CID 64635830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).