2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

C16H18ClNO2S — CID 86917021

IUPAC2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSCCOc2cccc(Cl)c2)c(C)[nH]1
InChIInChI=1S/C16H18ClNO2S/c1-11-8-15(12(2)18-11)16(19)10-21-7-6-20-14-5-3-4-13(17)9-14/h3-5,8-9,18H,6-7,10H2,1-2H3
InChIKeyDUGCVEMCIYNSEO-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.28
Rot. Bonds7

About 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 86917021) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID86917021
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSCCOc2cccc(Cl)c2)c(C)[nH]1
InChIInChI=1S/C16H18ClNO2S/c1-11-8-15(12(2)18-11)16(19)10-21-7-6-20-14-5-3-4-13(17)9-14/h3-5,8-9,18H,6-7,10H2,1-2H3
InChIKeyDUGCVEMCIYNSEO-UHFFFAOYSA-N
XLogP4.28
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chlorophenoxy)ethylsulfanyl]ethanol
CID 43416970
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1-(2-methyl-1H-indol-3-yl)-2-[2-(3-methylphenoxy)ethylsulfanyl]ethanone
CID 31088964
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 112768953
S-[4-(3-chlorophenoxy)butyl] N,N-dimethylcarbamothioate
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1-[2-(3-chlorophenoxy)ethylsulfanyl]propan-2-amine
CID 66219215
(2R)-2-[2-(3-chlorophenoxy)ethylsulfanyl]propanamide
CID 94192884
2-[2-(3-chlorophenoxy)ethylsulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 51168884
3-[2-(3-chlorophenoxy)ethylsulfanyl]-N-phenylpropanamide
CID 46575235
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115881899
2-(3-chlorophenoxy)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 60662425

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 86917021) is 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is Cc1cc(C(=O)CSCCOc2cccc(Cl)c2)c(C)[nH]1.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is DUGCVEMCIYNSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-11-8-15(12(2)18-11)16(19)10-21-7-6-20-14-5-3-4-13(17)9-14/h3-5,8-9,18H,6-7,10H2,1-2H3.
What are the key properties of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 323.85 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 86917021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).