3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene

C18H22Cl2S — CID 103404884

IUPAC3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene
SMILESCCc1cc(CC)c(C(Cl)c2scc(C)c2Cl)c(CC)c1
InChIInChI=1S/C18H22Cl2S/c1-5-12-8-13(6-2)15(14(7-3)9-12)17(20)18-16(19)11(4)10-21-18/h8-10,17H,5-7H2,1-4H3
InChIKeyJYCHHHIPUMYTBY-UHFFFAOYSA-N
MW341.35 g/mol
LogP6.73
Rot. Bonds5

About 3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene

3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene (PubChem CID 103404884) has the molecular formula C18H22Cl2S and a molecular weight of 341.35 g/mol. Its IUPAC name is 3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene.

Molecular Properties

Compound Name3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene
PubChem CID103404884
Molecular FormulaC18H22Cl2S
Molecular Weight341.35 g/mol
Exact Mass340.08
IUPAC Name3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene
SMILESCCc1cc(CC)c(C(Cl)c2scc(C)c2Cl)c(CC)c1
InChIInChI=1S/C18H22Cl2S/c1-5-12-8-13(6-2)15(14(7-3)9-12)17(20)18-16(19)11(4)10-21-18/h8-10,17H,5-7H2,1-4H3
InChIKeyJYCHHHIPUMYTBY-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.35
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene?
The IUPAC name of 3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene (CID 103404884) is 3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene.
What is the SMILES notation for 3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene?
The canonical SMILES for 3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene is CCc1cc(CC)c(C(Cl)c2scc(C)c2Cl)c(CC)c1.
What is the InChIKey of 3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene?
The InChIKey is JYCHHHIPUMYTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2S/c1-5-12-8-13(6-2)15(14(7-3)9-12)17(20)18-16(19)11(4)10-21-18/h8-10,17H,5-7H2,1-4H3.
What are the key properties of 3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene?
3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene has a molecular weight of 341.35 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[chloro-(2,4,6-triethylphenyl)methyl]-4-methylthiophene is sourced from PubChem (CID 103404884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).