3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene

C12H9Cl3S — CID 79807821

IUPAC3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene
SMILESCc1cscc1C(Cl)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H9Cl3S/c1-7-5-16-6-10(7)12(15)9-4-8(13)2-3-11(9)14/h2-6,12H,1H3
InChIKeyPFNGMLXEVDVKKN-UHFFFAOYSA-N
MW291.63 g/mol
LogP5.69
Rot. Bonds2

About 3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene

3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene (PubChem CID 79807821) has the molecular formula C12H9Cl3S and a molecular weight of 291.63 g/mol. Its IUPAC name is 3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene
PubChem CID79807821
Molecular FormulaC12H9Cl3S
Molecular Weight291.63 g/mol
Exact Mass289.95
IUPAC Name3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene
SMILESCc1cscc1C(Cl)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H9Cl3S/c1-7-5-16-6-10(7)12(15)9-4-8(13)2-3-11(9)14/h2-6,12H,1H3
InChIKeyPFNGMLXEVDVKKN-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-dichlorophenyl)-(4-methylthiophen-3-yl)methanamine
CID 79802256
3-[chloro-(2,4-difluorophenyl)methyl]-4-methylthiophene
CID 79807495
1,4-dichloro-2-[chloro-(2,4-dichlorophenyl)methyl]benzene
CID 63436201
1,4-dichloro-2-[chloro-(2-chlorophenyl)methyl]benzene
CID 55200431
2-chloro-5-[chloro-(4-methylthiophen-3-yl)methyl]thiophene
CID 79808536
1-bromo-5-[chloro-(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65433952
1,2-dichloro-3-[chloro-(2,5-dichlorophenyl)methyl]benzene
CID 63436330
2-bromo-4-[chloro-(2,5-dichlorophenyl)methyl]thiophene
CID 107964544
1,4-dichloro-2-[chloro-(2-iodophenyl)methyl]benzene
CID 63436203
1-chloro-4-[chloro-(2,5-dichlorophenyl)methyl]naphthalene
CID 79592810
3-amino-2-(2,4-dichlorophenyl)-1-(4-methylthiophen-3-yl)propan-1-ol
CID 79808679
1-[chloro-(2,5-dichlorophenyl)methyl]-2-methylnaphthalene
CID 81429992

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene?
The IUPAC name of 3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene (CID 79807821) is 3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene.
What is the SMILES notation for 3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene?
The canonical SMILES for 3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene is Cc1cscc1C(Cl)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene?
The InChIKey is PFNGMLXEVDVKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3S/c1-7-5-16-6-10(7)12(15)9-4-8(13)2-3-11(9)14/h2-6,12H,1H3.
What are the key properties of 3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene?
3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene 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 3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene is sourced from PubChem (CID 79807821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).