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

C16H18ClNOS — CID 107645544

IUPAC2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one
SMILESCSc1ccccc1-n1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C16H18ClNOS/c1-10-9-13(16(19)11(2)17)12(3)18(10)14-7-5-6-8-15(14)20-4/h5-9,11H,1-4H3
InChIKeySOFZTIVPZJMYOC-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.63
Rot. Bonds4

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

2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one (PubChem CID 107645544) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one
PubChem CID107645544
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one
SMILESCSc1ccccc1-n1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C16H18ClNOS/c1-10-9-13(16(19)11(2)17)12(3)18(10)14-7-5-6-8-15(14)20-4/h5-9,11H,1-4H3
InChIKeySOFZTIVPZJMYOC-UHFFFAOYSA-N
XLogP4.63
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.63
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-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one
CID 79044429
2-chloro-1-[1-(4-fluoro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328450
1-[1-(2-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 103480966
1-[1-(2-bromo-5-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 107629390
2-chloro-1-[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145773
2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 81289143
2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one
CID 43328380
2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328379
2-chloro-1-[1-(4-fluoro-3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 114840429
2-chloro-1-[1-(5-chloro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145778
2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 60904098

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one (CID 107645544) is 2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one is CSc1ccccc1-n1c(C)cc(C(=O)C(C)Cl)c1C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one?
The InChIKey is SOFZTIVPZJMYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-10-9-13(16(19)11(2)17)12(3)18(10)14-7-5-6-8-15(14)20-4/h5-9,11H,1-4H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one?
2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one has a molecular weight of 307.85 g/mol, XLogP of 4.63, 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-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 107645544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).