1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone

C11H9ClN2OS — CID 107780510

IUPAC1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ncc[nH]2)cc1Cl
InChIInChI=1S/C11H9ClN2OS/c1-7(15)9-3-2-8(6-10(9)12)16-11-13-4-5-14-11/h2-6H,1H3,(H,13,14)
InChIKeyKRXAOEJTYLWCQY-UHFFFAOYSA-N
MW252.73 g/mol
LogP3.42
Rot. Bonds3

About 1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone

1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone (PubChem CID 107780510) has the molecular formula C11H9ClN2OS and a molecular weight of 252.73 g/mol. Its IUPAC name is 1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone
PubChem CID107780510
Molecular FormulaC11H9ClN2OS
Molecular Weight252.73 g/mol
Exact Mass252.01
IUPAC Name1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ncc[nH]2)cc1Cl
InChIInChI=1S/C11H9ClN2OS/c1-7(15)9-3-2-8(6-10(9)12)16-11-13-4-5-14-11/h2-6H,1H3,(H,13,14)
InChIKeyKRXAOEJTYLWCQY-UHFFFAOYSA-N
XLogP3.42
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone (CID 107780510) is 1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone is CC(=O)c1ccc(Sc2ncc[nH]2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone?
The InChIKey is KRXAOEJTYLWCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2OS/c1-7(15)9-3-2-8(6-10(9)12)16-11-13-4-5-14-11/h2-6H,1H3,(H,13,14).
What are the key properties of 1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone?
1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone has a molecular weight of 252.73 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(1H-imidazol-2-ylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 107780510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).