2,3-bis(chloromethyl)thiophene

C6H6Cl2S — CID 14893914

IUPAC2,3-bis(chloromethyl)thiophene
SMILESClCc1ccsc1CCl
InChIInChI=1S/C6H6Cl2S/c7-3-5-1-2-9-6(5)4-8/h1-2H,3-4H2
InChIKeyHIFOOTCDYPUYIK-UHFFFAOYSA-N
MW181.09 g/mol
LogP3.23
Rot. Bonds2

About 2,3-bis(chloromethyl)thiophene

2,3-bis(chloromethyl)thiophene (PubChem CID 14893914) has the molecular formula C6H6Cl2S and a molecular weight of 181.09 g/mol. Its IUPAC name is 2,3-bis(chloromethyl)thiophene.

Molecular Properties

Compound Name2,3-bis(chloromethyl)thiophene
PubChem CID14893914
Molecular FormulaC6H6Cl2S
Molecular Weight181.09 g/mol
Exact Mass179.96
IUPAC Name2,3-bis(chloromethyl)thiophene
SMILESClCc1ccsc1CCl
InChIInChI=1S/C6H6Cl2S/c7-3-5-1-2-9-6(5)4-8/h1-2H,3-4H2
InChIKeyHIFOOTCDYPUYIK-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.09
LogP ≤ 53.23
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 2,3-bis(chloromethyl)thiophene?
The IUPAC name of 2,3-bis(chloromethyl)thiophene (CID 14893914) is 2,3-bis(chloromethyl)thiophene.
What is the SMILES notation for 2,3-bis(chloromethyl)thiophene?
The canonical SMILES for 2,3-bis(chloromethyl)thiophene is ClCc1ccsc1CCl.
What is the InChIKey of 2,3-bis(chloromethyl)thiophene?
The InChIKey is HIFOOTCDYPUYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2S/c7-3-5-1-2-9-6(5)4-8/h1-2H,3-4H2.
What are the key properties of 2,3-bis(chloromethyl)thiophene?
2,3-bis(chloromethyl)thiophene has a molecular weight of 181.09 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(chloromethyl)thiophene is sourced from PubChem (CID 14893914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).