3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene

C14H14Cl2OS — CID 80530344

IUPAC3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene
SMILESCOc1ccc(CCC(Cl)c2sccc2Cl)cc1
InChIInChI=1S/C14H14Cl2OS/c1-17-11-5-2-10(3-6-11)4-7-12(15)14-13(16)8-9-18-14/h2-3,5-6,8-9,12H,4,7H2,1H3
InChIKeyNPOIOTWSUMAELP-UHFFFAOYSA-N
MW301.24 g/mol
LogP5.32
Rot. Bonds5

About 3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene

3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene (PubChem CID 80530344) has the molecular formula C14H14Cl2OS and a molecular weight of 301.24 g/mol. Its IUPAC name is 3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene.

Molecular Properties

Compound Name3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene
PubChem CID80530344
Molecular FormulaC14H14Cl2OS
Molecular Weight301.24 g/mol
Exact Mass300.01
IUPAC Name3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene
SMILESCOc1ccc(CCC(Cl)c2sccc2Cl)cc1
InChIInChI=1S/C14H14Cl2OS/c1-17-11-5-2-10(3-6-11)4-7-12(15)14-13(16)8-9-18-14/h2-3,5-6,8-9,12H,4,7H2,1H3
InChIKeyNPOIOTWSUMAELP-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.24
LogP ≤ 55.32
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

2-chloro-1-[1-chloro-3-(4-methoxyphenyl)propyl]-4-methoxybenzene
CID 63434589
3-chloro-2-[1-chloro-2-(3-methoxyphenyl)ethyl]thiophene
CID 80530538
2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene
CID 80531532
(3-chlorothiophen-2-yl)-(4-methoxyphenyl)methanamine
CID 80529927
N-[1-(3-chlorothiophen-2-yl)-2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 80529320
1-bromo-4-[1-chloro-3-(4-methoxyphenyl)propyl]benzene
CID 55199636
[(3-chlorothiophen-2-yl)-(4-methoxyphenyl)methyl]hydrazine
CID 105286186
[1-(3-bromothiophen-2-yl)-3-(4-methoxyphenyl)propyl]hydrazine
CID 105310605
1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4,5-trifluorobenzene
CID 103303705
2-[2-(4-methoxyphenyl)ethyl]-4-methylthiophene
CID 70158894
1-[1-chloro-3-(4-methoxyphenyl)propyl]-2,4-difluorobenzene
CID 63433827
1-(3-chlorothiophen-2-yl)-2-(4-methoxyphenyl)ethanone
CID 80530028

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene?
The IUPAC name of 3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene (CID 80530344) is 3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene.
What is the SMILES notation for 3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene?
The canonical SMILES for 3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene is COc1ccc(CCC(Cl)c2sccc2Cl)cc1.
What is the InChIKey of 3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene?
The InChIKey is NPOIOTWSUMAELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2OS/c1-17-11-5-2-10(3-6-11)4-7-12(15)14-13(16)8-9-18-14/h2-3,5-6,8-9,12H,4,7H2,1H3.
What are the key properties of 3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene?
3-chloro-2-[1-chloro-3-(4-methoxyphenyl)propyl]thiophene has a molecular weight of 301.24 g/mol, XLogP of 5.32, 5 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-3-(4-methoxyphenyl)propyl]thiophene is sourced from PubChem (CID 80530344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).