6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene

C9H5ClFIS — CID 131075908

IUPAC6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene
SMILESFc1c(I)sc2cc(CCl)ccc12
InChIInChI=1S/C9H5ClFIS/c10-4-5-1-2-6-7(3-5)13-9(12)8(6)11/h1-3H,4H2
InChIKeyLTJVLEDCRSTPKV-UHFFFAOYSA-N
MW326.56 g/mol
LogP4.38
Rot. Bonds1

About 6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene

6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene (PubChem CID 131075908) has the molecular formula C9H5ClFIS and a molecular weight of 326.56 g/mol. Its IUPAC name is 6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene.

Molecular Properties

Compound Name6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene
PubChem CID131075908
Molecular FormulaC9H5ClFIS
Molecular Weight326.56 g/mol
Exact Mass325.88
IUPAC Name6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene
SMILESFc1c(I)sc2cc(CCl)ccc12
InChIInChI=1S/C9H5ClFIS/c10-4-5-1-2-6-7(3-5)13-9(12)8(6)11/h1-3H,4H2
InChIKeyLTJVLEDCRSTPKV-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-iodo-1-benzothiophene-6-carbaldehyde
CID 131060053
6-(chloromethyl)-3-methyl-1-benzothiophen-2-ol
CID 130971138
2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine
CID 130969350
2-bromo-5-(chloromethyl)-3-fluoro-1-benzothiophene
CID 130865375
6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130985514
6-(chloromethyl)-2-iodo-4-methylsulfanyl-1-benzothiophene
CID 131097083
6-(bromomethyl)-3-fluoro-2-methylsulfanyl-1-benzothiophene
CID 130870517
2,7-bis(chloromethyl)phenanthrene
CID 139627451
6-(bromomethyl)-3-fluoro-1-benzothiophene-2-carbaldehyde
CID 130898250
2-chloro-3-fluoro-6-methyl-1-benzothiophene
CID 129075511
3-fluoro-6-iodo-1-benzothiophen-2-ol
CID 131000547
2-(chloromethyl)triphenylene
CID 154200768

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene?
The IUPAC name of 6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene (CID 131075908) is 6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene.
What is the SMILES notation for 6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene?
The canonical SMILES for 6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene is Fc1c(I)sc2cc(CCl)ccc12.
What is the InChIKey of 6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene?
The InChIKey is LTJVLEDCRSTPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFIS/c10-4-5-1-2-6-7(3-5)13-9(12)8(6)11/h1-3H,4H2.
What are the key properties of 6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene?
6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene has a molecular weight of 326.56 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene is sourced from PubChem (CID 131075908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).