2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone

C15H16ClNOS — CID 2104087

IUPAC2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone
SMILESCSc1cccc(-n2c(C)cc(C(=O)CCl)c2C)c1
InChIInChI=1S/C15H16ClNOS/c1-10-7-14(15(18)9-16)11(2)17(10)12-5-4-6-13(8-12)19-3/h4-8H,9H2,1-3H3
InChIKeyNBSCADDANSFWMR-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.24
Rot. Bonds4

About 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone (PubChem CID 2104087) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone
PubChem CID2104087
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone
SMILESCSc1cccc(-n2c(C)cc(C(=O)CCl)c2C)c1
InChIInChI=1S/C15H16ClNOS/c1-10-7-14(15(18)9-16)11(2)17(10)12-5-4-6-13(8-12)19-3/h4-8H,9H2,1-3H3
InChIKeyNBSCADDANSFWMR-UHFFFAOYSA-N
XLogP4.24
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]ethan-1-one
CID 1536623
2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone
CID 705254
2-Chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 1537098
2,5-Dimethyl-1-(3-methylsulfanylphenyl)pyrrole-3-carboxamide
CID 2123826
2-Chloro-1-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]ethan-1-one
CID 2794753
2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethan-1-one
CID 722357
1-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-chloroethan-1-one
CID 2443203
2-chloro-1-(2,5-dimethyl-1-(4-(propan-2-yl)phenyl)-1H-pyrrol-3-yl)ethan-1-one
CID 2120060
2-chloro-1-{2,5-dimethyl-1-[2-(thiophen-2-yl)ethyl]-1H-pyrrol-3-yl}ethan-1-one
CID 4962117
2-chloro-1-[2,5-dimethyl-1-(3-methylphenyl)-1H-pyrrol-3-yl]ethan-1-one
CID 4737861
2-chloro-1-{2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}ethan-1-one
CID 2517711
2-chloro-1-(2,5-dimethyl-1-(2-methylphenyl)-1H-pyrrol-3-yl)ethan-1-one
CID 16228368

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone (CID 2104087) is 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone is CSc1cccc(-n2c(C)cc(C(=O)CCl)c2C)c1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone?
The InChIKey is NBSCADDANSFWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c1-10-7-14(15(18)9-16)11(2)17(10)12-5-4-6-13(8-12)19-3/h4-8H,9H2,1-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 293.82 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 2104087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).