2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

C16H18BrNOS — CID 63407913

IUPAC2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)CSc2cccc(Br)c2)c1C
InChIInChI=1S/C16H18BrNOS/c1-4-18-11(2)8-15(12(18)3)16(19)10-20-14-7-5-6-13(17)9-14/h5-9H,4,10H2,1-3H3
InChIKeyYIZCRIVRDYKMMH-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.86
Rot. Bonds5

About 2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone

2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 63407913) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID63407913
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC Name2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCCn1c(C)cc(C(=O)CSc2cccc(Br)c2)c1C
InChIInChI=1S/C16H18BrNOS/c1-4-18-11(2)8-15(12(18)3)16(19)10-20-14-7-5-6-13(17)9-14/h5-9H,4,10H2,1-3H3
InChIKeyYIZCRIVRDYKMMH-UHFFFAOYSA-N
XLogP4.86
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 63407913) is 2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is CCn1c(C)cc(C(=O)CSc2cccc(Br)c2)c1C.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is YIZCRIVRDYKMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-4-18-11(2)8-15(12(18)3)16(19)10-20-14-7-5-6-13(17)9-14/h5-9H,4,10H2,1-3H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 352.30 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 63407913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).