2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene

C12H9Cl3S — CID 63436429

IUPAC2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene
SMILESCc1ccc(C(Cl)c2cc(Cl)sc2Cl)cc1
InChIInChI=1S/C12H9Cl3S/c1-7-2-4-8(5-3-7)11(14)9-6-10(13)16-12(9)15/h2-6,11H,1H3
InChIKeyCKNAOGGDMVFHEU-UHFFFAOYSA-N
MW291.63 g/mol
LogP5.69
Rot. Bonds2

About 2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene

2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene (PubChem CID 63436429) has the molecular formula C12H9Cl3S and a molecular weight of 291.63 g/mol. Its IUPAC name is 2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene
PubChem CID63436429
Molecular FormulaC12H9Cl3S
Molecular Weight291.63 g/mol
Exact Mass289.95
IUPAC Name2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene
SMILESCc1ccc(C(Cl)c2cc(Cl)sc2Cl)cc1
InChIInChI=1S/C12H9Cl3S/c1-7-2-4-8(5-3-7)11(14)9-6-10(13)16-12(9)15/h2-6,11H,1H3
InChIKeyCKNAOGGDMVFHEU-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.63
LogP ≤ 55.69
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

2,5-dichloro-3-[chloro-(4-fluorophenyl)methyl]thiophene
CID 63436472
3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 81476245
2,5-dichloro-3-[chloro-(3,4-difluorophenyl)methyl]thiophene
CID 63436785
2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene
CID 107964502
2,5-dichloro-3-[chloro-(3,5-dimethoxyphenyl)methyl]thiophene
CID 63436479
2,5-dichloro-3-[chloro-(3-fluorophenyl)methyl]thiophene
CID 63436522
1-[chloro-(4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 63428656
3-[chloro-(2,5-dichlorothiophen-3-yl)methyl]-2,4,5-trimethylfuran
CID 65152236
(2,5-dichlorothiophen-3-yl)-(2,5-dimethylphenyl)methanamine
CID 43344864
3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene
CID 55200123
(2-chloro-4-methylphenyl)-(2,5-dichlorothiophen-3-yl)methanol
CID 106862706
2,5-dichloro-3-[chloro-(5-iodothiophen-3-yl)methyl]thiophene
CID 79683590

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene?
The IUPAC name of 2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene (CID 63436429) is 2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene is Cc1ccc(C(Cl)c2cc(Cl)sc2Cl)cc1.
What is the InChIKey of 2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene?
The InChIKey is CKNAOGGDMVFHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3S/c1-7-2-4-8(5-3-7)11(14)9-6-10(13)16-12(9)15/h2-6,11H,1H3.
What are the key properties of 2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene?
2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene has a molecular weight of 291.63 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene is sourced from PubChem (CID 63436429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).