1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone

C13H11ClOS — CID 82782333

IUPAC1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2sccc2C)cc1Cl
InChIInChI=1S/C13H11ClOS/c1-8-5-6-16-13(8)10-3-4-11(9(2)15)12(14)7-10/h3-7H,1-2H3
InChIKeyDKUGCUQFIJXVRK-UHFFFAOYSA-N
MW250.75 g/mol
LogP4.58
Rot. Bonds2

About 1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone

1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone (PubChem CID 82782333) has the molecular formula C13H11ClOS and a molecular weight of 250.75 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone
PubChem CID82782333
Molecular FormulaC13H11ClOS
Molecular Weight250.75 g/mol
Exact Mass250.02
IUPAC Name1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2sccc2C)cc1Cl
InChIInChI=1S/C13H11ClOS/c1-8-5-6-16-13(8)10-3-4-11(9(2)15)12(14)7-10/h3-7H,1-2H3
InChIKeyDKUGCUQFIJXVRK-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone (CID 82782333) is 1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone is CC(=O)c1ccc(-c2sccc2C)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone?
The InChIKey is DKUGCUQFIJXVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClOS/c1-8-5-6-16-13(8)10-3-4-11(9(2)15)12(14)7-10/h3-7H,1-2H3.
What are the key properties of 1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone?
1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone has a molecular weight of 250.75 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3-methylthiophen-2-yl)phenyl]ethanone is sourced from PubChem (CID 82782333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).