2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C13H18ClNO3S — CID 43615551

IUPAC2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18ClNO3S/c1-9-7-12(13(16)8-14)10(2)15(9)11-3-5-19(17,18)6-4-11/h7,11H,3-6,8H2,1-2H3
InChIKeyKGDRFMZLQJFOQI-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.28
Rot. Bonds3

About 2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 43615551) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID43615551
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CCl)c(C)n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18ClNO3S/c1-9-7-12(13(16)8-14)10(2)15(9)11-3-5-19(17,18)6-4-11/h7,11H,3-6,8H2,1-2H3
InChIKeyKGDRFMZLQJFOQI-UHFFFAOYSA-N
XLogP2.28
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone
CID 63549900
2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone
CID 63361574
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one
CID 105400949
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444169
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444167
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 110655106
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one
CID 82493930
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-hydroxyethylsulfanyl)ethanone
CID 9373097
4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one
CID 106188035
2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18085169
2-cyclohexylsulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60588607

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 43615551) is 2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CCl)c(C)n1C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is KGDRFMZLQJFOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-9-7-12(13(16)8-14)10(2)15(9)11-3-5-19(17,18)6-4-11/h7,11H,3-6,8H2,1-2H3.
What are the key properties of 2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 303.81 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 43615551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).