3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene

C13H12Cl2OS — CID 80530538

IUPAC3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene
SMILESCOc1cccc(CC(Cl)c2sccc2Cl)c1
InChIInChI=1S/C13H12Cl2OS/c1-16-10-4-2-3-9(7-10)8-12(15)13-11(14)5-6-17-13/h2-7,12H,8H2,1H3
InChIKeyBKDKJRYAKWPYBY-UHFFFAOYSA-N
MW287.21 g/mol
LogP4.93
Rot. Bonds4

About 3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene

3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene (PubChem CID 80530538) has the molecular formula C13H12Cl2OS and a molecular weight of 287.21 g/mol. Its IUPAC name is 3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene.

Molecular Properties

Compound Name3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene
PubChem CID80530538
Molecular FormulaC13H12Cl2OS
Molecular Weight287.21 g/mol
Exact Mass286.00
IUPAC Name3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene
SMILESCOc1cccc(CC(Cl)c2sccc2Cl)c1
InChIInChI=1S/C13H12Cl2OS/c1-16-10-4-2-3-9(7-10)8-12(15)13-11(14)5-6-17-13/h2-7,12H,8H2,1H3
InChIKeyBKDKJRYAKWPYBY-UHFFFAOYSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorothiophen-2-yl)-2-(3-methoxyphenyl)-N-methylethanamine
CID 80529156
2-chloro-1-[1-chloro-2-(3-methoxyphenyl)ethyl]-4-methoxybenzene
CID 63434678
2-(3-methoxyphenyl)-1-(3-methylthiophen-2-yl)ethanol
CID 55006586
3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene
CID 80530344
1-bromo-2-chloro-4-[1-chloro-2-(3-methoxyphenyl)ethyl]benzene
CID 81307279
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
2-(3-methoxyphenyl)-1-(3-methoxythiophen-2-yl)-N-methylethanamine
CID 81121763
1-(3-ethylthiophen-2-yl)-2-(3-methoxyphenyl)ethanamine
CID 79975339
N-[(3-chlorothiophen-2-yl)-(3-methoxyphenyl)methyl]ethanamine
CID 80529194
1-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 61084057
3-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]thiophene
CID 63799658
5-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-1,3-dimethylbenzene
CID 65296547

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene?
The IUPAC name of 3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene (CID 80530538) is 3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene.
What is the SMILES notation for 3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene?
The canonical SMILES for 3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene is COc1cccc(CC(Cl)c2sccc2Cl)c1.
What is the InChIKey of 3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene?
The InChIKey is BKDKJRYAKWPYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2OS/c1-16-10-4-2-3-9(7-10)8-12(15)13-11(14)5-6-17-13/h2-7,12H,8H2,1H3.
What are the key properties of 3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene?
3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene has a molecular weight of 287.21 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene is sourced from PubChem (CID 80530538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).