3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene

C16H12Cl2S — CID 107099073

IUPAC3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene
SMILESCc1c(Cl)cccc1C(Cl)c1csc2ccccc12
InChIInChI=1S/C16H12Cl2S/c1-10-11(6-4-7-14(10)17)16(18)13-9-19-15-8-3-2-5-12(13)15/h2-9,16H,1H3
InChIKeySTTOKMKSYNFPEC-UHFFFAOYSA-N
MW307.25 g/mol
LogP6.19
Rot. Bonds2

About 3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene

3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene (PubChem CID 107099073) has the molecular formula C16H12Cl2S and a molecular weight of 307.25 g/mol. Its IUPAC name is 3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene
PubChem CID107099073
Molecular FormulaC16H12Cl2S
Molecular Weight307.25 g/mol
Exact Mass306.00
IUPAC Name3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene
SMILESCc1c(Cl)cccc1C(Cl)c1csc2ccccc12
InChIInChI=1S/C16H12Cl2S/c1-10-11(6-4-7-14(10)17)16(18)13-9-19-15-8-3-2-5-12(13)15/h2-9,16H,1H3
InChIKeySTTOKMKSYNFPEC-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.25
LogP ≤ 56.19
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-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
1-benzothiophen-3-yl-(2,3-dichlorophenyl)methanol
CID 61088560
1-[chloro-(3-chloro-2-methylphenyl)methyl]-4-methylnaphthalene
CID 107099272
3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran
CID 65152089
3-[chloro-(4-chloro-2-fluorophenyl)methyl]-1-benzothiophene
CID 55200239
1-benzothiophen-3-yl-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103400623
3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran
CID 106855502
1-benzothiophen-3-yl(chloro)methanamine
CID 116947843
N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine
CID 43492363
1-(1-benzothiophen-3-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830435
3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene
CID 63429257
1-(1-benzothiophen-3-yl)-1-(2,3-dimethylphenyl)-N-methylmethanamine
CID 43485809

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene?
The IUPAC name of 3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene (CID 107099073) is 3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene is Cc1c(Cl)cccc1C(Cl)c1csc2ccccc12.
What is the InChIKey of 3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene?
The InChIKey is STTOKMKSYNFPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2S/c1-10-11(6-4-7-14(10)17)16(18)13-9-19-15-8-3-2-5-12(13)15/h2-9,16H,1H3.
What are the key properties of 3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene?
3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene has a molecular weight of 307.25 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 107099073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).