2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol

C9H6ClIS2 — CID 130988103

IUPAC2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol
SMILESSc1c(CCl)sc2c(I)cccc12
InChIInChI=1S/C9H6ClIS2/c10-4-7-8(12)5-2-1-3-6(11)9(5)13-7/h1-3,12H,4H2
InChIKeyJRNQPWXAIWPWQL-UHFFFAOYSA-N
MW340.64 g/mol
LogP4.53
Rot. Bonds1

About 2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol

2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol (PubChem CID 130988103) has the molecular formula C9H6ClIS2 and a molecular weight of 340.64 g/mol. Its IUPAC name is 2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol
PubChem CID130988103
Molecular FormulaC9H6ClIS2
Molecular Weight340.64 g/mol
Exact Mass339.86
IUPAC Name2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol
SMILESSc1c(CCl)sc2c(I)cccc12
InChIInChI=1S/C9H6ClIS2/c10-4-7-8(12)5-2-1-3-6(11)9(5)13-7/h1-3,12H,4H2
InChIKeyJRNQPWXAIWPWQL-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.64
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-7-iodo-1-benzothiophene-3-thiol
CID 130898611
7-bromo-2-ethyl-1-benzothiophene-3-thiol
CID 130883111
7-iodo-1-benzothiophene-2,3-diol
CID 131215768
2,7-diiodo-3-methyl-1-benzothiophene
CID 130914423
7-iodo-1-benzothiophene-2,3-diamine
CID 131001187
2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130956097
3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde
CID 130855027
7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine
CID 130866068
2-amino-7-iodo-1-benzothiophene-3-carbaldehyde
CID 130970896
2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol
CID 131146477
2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol
CID 131076303
2-bromo-7-iodo-1-benzothiophene-3-carbaldehyde
CID 130885028

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol?
The IUPAC name of 2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol (CID 130988103) is 2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol.
What is the SMILES notation for 2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol?
The canonical SMILES for 2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol is Sc1c(CCl)sc2c(I)cccc12.
What is the InChIKey of 2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol?
The InChIKey is JRNQPWXAIWPWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIS2/c10-4-7-8(12)5-2-1-3-6(11)9(5)13-7/h1-3,12H,4H2.
What are the key properties of 2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol?
2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol has a molecular weight of 340.64 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol is sourced from PubChem (CID 130988103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).