2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene

C13H12Cl2S — CID 63430949

IUPAC2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Cl)c2cccc(Cl)c2)s1
InChIInChI=1S/C13H12Cl2S/c1-2-11-6-7-12(16-11)13(15)9-4-3-5-10(14)8-9/h3-8,13H,2H2,1H3
InChIKeyHBJFIMGCEFLFEV-UHFFFAOYSA-N
MW271.21 g/mol
LogP5.29
Rot. Bonds3

About 2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene

2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene (PubChem CID 63430949) has the molecular formula C13H12Cl2S and a molecular weight of 271.21 g/mol. Its IUPAC name is 2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene
PubChem CID63430949
Molecular FormulaC13H12Cl2S
Molecular Weight271.21 g/mol
Exact Mass270.00
IUPAC Name2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Cl)c2cccc(Cl)c2)s1
InChIInChI=1S/C13H12Cl2S/c1-2-11-6-7-12(16-11)13(15)9-4-3-5-10(14)8-9/h3-8,13H,2H2,1H3
InChIKeyHBJFIMGCEFLFEV-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

2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene
CID 63431228
2-[chloro-(5-chloro-2-fluorophenyl)methyl]-5-ethylthiophene
CID 63430815
2-chloro-5-[chloro-(3-chlorophenyl)methyl]-3-methylthiophene
CID 102764699
2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene
CID 63431184
2-(3-chlorophenyl)-1-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 62504774
2-bromo-5-[chloro-(5-ethylthiophen-2-yl)methyl]thiophene
CID 63431036
2-(3-chlorophenyl)-3-(5-ethylthiophen-2-yl)-N-propan-2-ylpropan-1-amine
CID 79433672
N-[(3,5-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 43488451
2-benzhydryl-5-ethylthiophene
CID 177490577
(3-bromophenyl)-(5-ethylthiophen-2-yl)methanamine
CID 43198306
(5-chloro-2-fluorophenyl)-(5-ethylthiophen-2-yl)methanol
CID 61101728
ethyl 2-(3-chloroanilino)-2-(5-ethylthiophen-2-yl)acetate
CID 62345223

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene?
The IUPAC name of 2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene (CID 63430949) is 2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene.
What is the SMILES notation for 2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene?
The canonical SMILES for 2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene is CCc1ccc(C(Cl)c2cccc(Cl)c2)s1.
What is the InChIKey of 2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene?
The InChIKey is HBJFIMGCEFLFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2S/c1-2-11-6-7-12(16-11)13(15)9-4-3-5-10(14)8-9/h3-8,13H,2H2,1H3.
What are the key properties of 2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene?
2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene 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 2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene is sourced from PubChem (CID 63430949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).