3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene

C13H12Cl2S — CID 80530507

IUPAC3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene
SMILESCCc1ccc(C(Cl)c2sccc2Cl)cc1
InChIInChI=1S/C13H12Cl2S/c1-2-9-3-5-10(6-4-9)12(15)13-11(14)7-8-16-13/h3-8,12H,2H2,1H3
InChIKeyQYIJWHGLBLLPBS-UHFFFAOYSA-N
MW271.21 g/mol
LogP5.29
Rot. Bonds3

About 3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene

3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene (PubChem CID 80530507) has the molecular formula C13H12Cl2S and a molecular weight of 271.21 g/mol. Its IUPAC name is 3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene.

Molecular Properties

Compound Name3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene
PubChem CID80530507
Molecular FormulaC13H12Cl2S
Molecular Weight271.21 g/mol
Exact Mass270.00
IUPAC Name3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene
SMILESCCc1ccc(C(Cl)c2sccc2Cl)cc1
InChIInChI=1S/C13H12Cl2S/c1-2-9-3-5-10(6-4-9)12(15)13-11(14)7-8-16-13/h3-8,12H,2H2,1H3
InChIKeyQYIJWHGLBLLPBS-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.21
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[chloro-(4-iodophenyl)methyl]thiophene
CID 80530382
3-chloro-2-[chloro-(4-phenylphenyl)methyl]thiophene
CID 80641280
1,3-dichloro-2-[chloro-(4-ethylphenyl)methyl]benzene
CID 63431626
2-bromo-4-[chloro-(4-ethylphenyl)methyl]thiophene
CID 107964496
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene
CID 81476818
2-[chloro-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 80530251
3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene
CID 80640930
(3-chlorothiophen-2-yl)-(3-ethylphenyl)methanamine
CID 105018799
N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 80644875
6-[chloro-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 80530414
2-[chloro-(4-ethylphenyl)methyl]-4-methoxythiophene
CID 81123181
4-[chloro-(4-ethylphenyl)methyl]pyridine
CID 114996829

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene?
The IUPAC name of 3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene (CID 80530507) is 3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene.
What is the SMILES notation for 3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene?
The canonical SMILES for 3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene is CCc1ccc(C(Cl)c2sccc2Cl)cc1.
What is the InChIKey of 3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene?
The InChIKey is QYIJWHGLBLLPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2S/c1-2-9-3-5-10(6-4-9)12(15)13-11(14)7-8-16-13/h3-8,12H,2H2,1H3.
What are the key properties of 3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene?
3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene has a molecular weight of 271.21 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[chloro-(4-ethylphenyl)methyl]thiophene is sourced from PubChem (CID 80530507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).