4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde

C10H6ClIOS — CID 130971113

IUPAC4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1ccc2scc(I)c2c1CCl
InChIInChI=1S/C10H6ClIOS/c11-3-7-6(4-13)1-2-9-10(7)8(12)5-14-9/h1-2,4-5H,3H2
InChIKeyGNXVBZMMHPBZLC-UHFFFAOYSA-N
MW336.58 g/mol
LogP4.06
Rot. Bonds2

About 4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde

4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde (PubChem CID 130971113) has the molecular formula C10H6ClIOS and a molecular weight of 336.58 g/mol. Its IUPAC name is 4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde
PubChem CID130971113
Molecular FormulaC10H6ClIOS
Molecular Weight336.58 g/mol
Exact Mass335.89
IUPAC Name4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde
SMILESO=Cc1ccc2scc(I)c2c1CCl
InChIInChI=1S/C10H6ClIOS/c11-3-7-6(4-13)1-2-9-10(7)8(12)5-14-9/h1-2,4-5H,3H2
InChIKeyGNXVBZMMHPBZLC-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-iodo-1-benzothiophene-4-carbaldehyde
CID 131190947
4-ethyl-3-fluoro-1-benzothiophene-5-carbaldehyde
CID 131146483
4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde
CID 131123421
5-ethyl-4-fluoro-3-iodo-1-benzothiophene
CID 130870716
3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde
CID 130900333
3-hydroxy-4-sulfanyl-1-benzothiophene-5-carbaldehyde
CID 130913564
4-(bromomethyl)-2-iodo-1-benzothiophene-5-carbaldehyde
CID 130971650
4-(chloromethyl)-3-ethyl-1-benzothiophen-5-amine
CID 130839166
4-chloro-3-formyl-1-benzothiophene-5-carbonitrile
CID 131080556
4-(chloromethyl)-3-hydroxy-1-benzothiophene-7-carbaldehyde
CID 131146675
4-(chloromethyl)-5-fluoro-1-benzothiophen-3-amine
CID 130941932
6-chloro-5-iodo-1-benzothiophene-3-carbaldehyde
CID 130914419

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde (CID 130971113) is 4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde is O=Cc1ccc2scc(I)c2c1CCl.
What is the InChIKey of 4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde?
The InChIKey is GNXVBZMMHPBZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClIOS/c11-3-7-6(4-13)1-2-9-10(7)8(12)5-14-9/h1-2,4-5H,3H2.
What are the key properties of 4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde?
4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde has a molecular weight of 336.58 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-iodo-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 130971113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).