3,7-dichloro-5-(chloromethyl)-1-benzothiophene

C9H5Cl3S — CID 131169653

IUPAC3,7-dichloro-5-(chloromethyl)-1-benzothiophene
SMILESClCc1cc(Cl)c2scc(Cl)c2c1
InChIInChI=1S/C9H5Cl3S/c10-3-5-1-6-8(12)4-13-9(6)7(11)2-5/h1-2,4H,3H2
InChIKeyAWBMJGYGQCJVOP-UHFFFAOYSA-N
MW251.56 g/mol
LogP4.95
Rot. Bonds1

About 3,7-dichloro-5-(chloromethyl)-1-benzothiophene

3,7-dichloro-5-(chloromethyl)-1-benzothiophene (PubChem CID 131169653) has the molecular formula C9H5Cl3S and a molecular weight of 251.56 g/mol. Its IUPAC name is 3,7-dichloro-5-(chloromethyl)-1-benzothiophene.

Molecular Properties

Compound Name3,7-dichloro-5-(chloromethyl)-1-benzothiophene
PubChem CID131169653
Molecular FormulaC9H5Cl3S
Molecular Weight251.56 g/mol
Exact Mass249.92
IUPAC Name3,7-dichloro-5-(chloromethyl)-1-benzothiophene
SMILESClCc1cc(Cl)c2scc(Cl)c2c1
InChIInChI=1S/C9H5Cl3S/c10-3-5-1-6-8(12)4-13-9(6)7(11)2-5/h1-2,4H,3H2
InChIKeyAWBMJGYGQCJVOP-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.56
LogP ≤ 54.95
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

(7-chloro-3-iodo-1-benzothiophen-5-yl)methanol
CID 131053982
3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene
CID 130884972
3-chloro-6-(chloromethyl)-7-ethyl-1-benzothiophene
CID 130985190
3,5-dichloro-7-fluoro-1-benzothiophene
CID 130884776
3,5,7-trichlorothieno[3,2-b]pyridine
CID 154681206
3-chloro-6-ethyl-1-benzothiophene
CID 91757441
1-chloro-3,5-bis(chloromethyl)benzene
CID 21444183
7-chloro-3-ethyl-5-fluoro-1-benzothiophene
CID 130805932
3-chloro-6-ethyl-1-benzothiophen-7-ol
CID 130865255
7-chloro-5-fluoro-3-methyl-1-benzothiophene
CID 91881897
5,7-dichloro-3-(difluoromethyl)-1-benzothiophene
CID 131198019
7-chloro-3-ethoxy-5-methyl-1-benzothiophene
CID 130803883

Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-5-(chloromethyl)-1-benzothiophene?
The IUPAC name of 3,7-dichloro-5-(chloromethyl)-1-benzothiophene (CID 131169653) is 3,7-dichloro-5-(chloromethyl)-1-benzothiophene.
What is the SMILES notation for 3,7-dichloro-5-(chloromethyl)-1-benzothiophene?
The canonical SMILES for 3,7-dichloro-5-(chloromethyl)-1-benzothiophene is ClCc1cc(Cl)c2scc(Cl)c2c1.
What is the InChIKey of 3,7-dichloro-5-(chloromethyl)-1-benzothiophene?
The InChIKey is AWBMJGYGQCJVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3S/c10-3-5-1-6-8(12)4-13-9(6)7(11)2-5/h1-2,4H,3H2.
What are the key properties of 3,7-dichloro-5-(chloromethyl)-1-benzothiophene?
3,7-dichloro-5-(chloromethyl)-1-benzothiophene has a molecular weight of 251.56 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-5-(chloromethyl)-1-benzothiophene is sourced from PubChem (CID 131169653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).