1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one

C8H13ClN2OS — CID 19902984

IUPAC1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSC1N(C)C=C(Cl)N1C
InChIInChI=1S/C8H13ClN2OS/c1-6(12)5-13-8-10(2)4-7(9)11(8)3/h4,8H,5H2,1-3H3
InChIKeyLGKMMTPONKJQKJ-UHFFFAOYSA-N
MW220.72 g/mol
LogP1.51
Rot. Bonds3

About 1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one

1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one (PubChem CID 19902984) has the molecular formula C8H13ClN2OS and a molecular weight of 220.72 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one
PubChem CID19902984
Molecular FormulaC8H13ClN2OS
Molecular Weight220.72 g/mol
Exact Mass220.04
IUPAC Name1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one
SMILESCC(=O)CSC1N(C)C=C(Cl)N1C
InChIInChI=1S/C8H13ClN2OS/c1-6(12)5-13-8-10(2)4-7(9)11(8)3/h4,8H,5H2,1-3H3
InChIKeyLGKMMTPONKJQKJ-UHFFFAOYSA-N
XLogP1.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.72
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one (CID 19902984) is 1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one is CC(=O)CSC1N(C)C=C(Cl)N1C.
What is the InChIKey of 1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one?
The InChIKey is LGKMMTPONKJQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2OS/c1-6(12)5-13-8-10(2)4-7(9)11(8)3/h4,8H,5H2,1-3H3.
What are the key properties of 1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one?
1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one has a molecular weight of 220.72 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,3-dimethyl-2H-imidazol-2-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 19902984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).