5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene

C10H8ClIS — CID 131002195

IUPAC5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene
SMILESCc1c(CCl)cc2ccsc2c1I
InChIInChI=1S/C10H8ClIS/c1-6-8(5-11)4-7-2-3-13-10(7)9(6)12/h2-4H,5H2,1H3
InChIKeyQXZORYUQHWFRSA-UHFFFAOYSA-N
MW322.60 g/mol
LogP4.55
Rot. Bonds1

About 5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene

5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene (PubChem CID 131002195) has the molecular formula C10H8ClIS and a molecular weight of 322.60 g/mol. Its IUPAC name is 5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene.

Molecular Properties

Compound Name5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene
PubChem CID131002195
Molecular FormulaC10H8ClIS
Molecular Weight322.60 g/mol
Exact Mass321.91
IUPAC Name5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene
SMILESCc1c(CCl)cc2ccsc2c1I
InChIInChI=1S/C10H8ClIS/c1-6-8(5-11)4-7-2-3-13-10(7)9(6)12/h2-4H,5H2,1H3
InChIKeyQXZORYUQHWFRSA-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.60
LogP ≤ 54.55
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

6-(chloromethyl)-4-iodo-7-methyl-1-benzothiophene
CID 131218792
7-bromo-5-(chloromethyl)-6-methoxy-1-benzothiophene
CID 130821104
7-ethoxy-6-iodo-5-methyl-1-benzothiophene
CID 131002181
7-(chloromethyl)-5-iodo-4-methoxy-1-benzothiophene
CID 131122640
5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol
CID 130956690
5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130884429
5-(chloromethyl)-7-methoxy-1-benzothiophene
CID 130050629
6-(chloromethyl)-7-fluoro-5-methyl-1-benzothiophene
CID 130840062
6-(chloromethyl)-4-methoxy-5-methyl-1-benzothiophene
CID 130840117
[6-(chloromethyl)-7-iodo-1-benzothiophen-4-yl]methanol
CID 131014412
[6-(chloromethyl)-7-fluoro-1-benzothiophen-5-yl]methanol
CID 130955973
5-ethoxy-7-iodo-1-benzothiophene-6-thiol
CID 130988096

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene?
The IUPAC name of 5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene (CID 131002195) is 5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene.
What is the SMILES notation for 5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene?
The canonical SMILES for 5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene is Cc1c(CCl)cc2ccsc2c1I.
What is the InChIKey of 5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene?
The InChIKey is QXZORYUQHWFRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClIS/c1-6-8(5-11)4-7-2-3-13-10(7)9(6)12/h2-4H,5H2,1H3.
What are the key properties of 5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene?
5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene has a molecular weight of 322.60 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene is sourced from PubChem (CID 131002195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).