2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene

C9H5Cl2IS — CID 131138213

IUPAC2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene
SMILESClCc1c(I)ccc2sc(Cl)cc12
InChIInChI=1S/C9H5Cl2IS/c10-4-6-5-3-9(11)13-8(5)2-1-7(6)12/h1-3H,4H2
InChIKeyOQHDOIMVWBQMMF-UHFFFAOYSA-N
MW343.02 g/mol
LogP4.90
Rot. Bonds1

About 2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene

2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene (PubChem CID 131138213) has the molecular formula C9H5Cl2IS and a molecular weight of 343.02 g/mol. Its IUPAC name is 2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene.

Molecular Properties

Compound Name2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene
PubChem CID131138213
Molecular FormulaC9H5Cl2IS
Molecular Weight343.02 g/mol
Exact Mass341.85
IUPAC Name2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene
SMILESClCc1c(I)ccc2sc(Cl)cc12
InChIInChI=1S/C9H5Cl2IS/c10-4-6-5-3-9(11)13-8(5)2-1-7(6)12/h1-3H,4H2
InChIKeyOQHDOIMVWBQMMF-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.02
LogP ≤ 54.90
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

4-(bromomethyl)-2-chloro-5-iodo-1-benzothiophene
CID 130961286
[2-chloro-5-(chloromethyl)-1-benzothiophen-4-yl]methanol
CID 131001332
[5-(bromomethyl)-2-chloro-1-benzothiophen-4-yl]methanol
CID 130985299
2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile
CID 130839609
(2-bromo-5-iodo-1-benzothiophen-4-yl)methanol
CID 130855107
4-(bromomethyl)-2-chloro-1-benzothiophene
CID 14780509
2-chloro-3-(chloromethyl)-5-methoxy-1-benzothiophene
CID 130926294
(5-chloro-2-iodo-1-benzothiophen-4-yl)methanol
CID 131031157
3-(chloromethyl)-2-fluoro-5-methyl-1-benzothiophene
CID 130951803
4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde
CID 131015688
2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene
CID 130877369
7-(chloromethyl)-6-iodo-1-benzothiophen-3-ol
CID 130971126

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene?
The IUPAC name of 2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene (CID 131138213) is 2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene.
What is the SMILES notation for 2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene?
The canonical SMILES for 2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene is ClCc1c(I)ccc2sc(Cl)cc12.
What is the InChIKey of 2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene?
The InChIKey is OQHDOIMVWBQMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2IS/c10-4-6-5-3-9(11)13-8(5)2-1-7(6)12/h1-3H,4H2.
What are the key properties of 2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene?
2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene has a molecular weight of 343.02 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(chloromethyl)-5-iodo-1-benzothiophene is sourced from PubChem (CID 131138213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).