2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol

C9H6ClIS2 — CID 131146477

IUPAC2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol
SMILESSc1ccc(I)c2cc(CCl)sc12
InChIInChI=1S/C9H6ClIS2/c10-4-5-3-6-7(11)1-2-8(12)9(6)13-5/h1-3,12H,4H2
InChIKeyIMYRSZZDRYFDBR-UHFFFAOYSA-N
MW340.64 g/mol
LogP4.53
Rot. Bonds1

About 2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol

2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol (PubChem CID 131146477) has the molecular formula C9H6ClIS2 and a molecular weight of 340.64 g/mol. Its IUPAC name is 2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol
PubChem CID131146477
Molecular FormulaC9H6ClIS2
Molecular Weight340.64 g/mol
Exact Mass339.86
IUPAC Name2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol
SMILESSc1ccc(I)c2cc(CCl)sc12
InChIInChI=1S/C9H6ClIS2/c10-4-5-3-6-7(11)1-2-8(12)9(6)13-5/h1-3,12H,4H2
InChIKeyIMYRSZZDRYFDBR-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

4-chloro-2-(chloromethyl)-1-benzothiophene-7-thiol
CID 130866061
2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol
CID 130988103
2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol
CID 131190976
7-bromo-2-(chloromethyl)-4-ethyl-1-benzothiophene
CID 130839660
2-(chloromethyl)-4-ethyl-7-fluoro-1-benzothiophene
CID 130885296
2-bromo-4-(bromomethyl)-1-benzothiophene-7-thiol
CID 130865290
2-(chloromethyl)-7-iodo-6-methylsulfanyl-1-benzothiophene
CID 130870721
3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol
CID 130970964
(4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol
CID 131123417
2,4-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130941735
7-sulfanyl-1-benzothiophene-2,4-diol
CID 130971818
5-bromo-2-(chloromethyl)-6-iodo-1-benzothiophene
CID 131138271

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol?
The IUPAC name of 2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol (CID 131146477) is 2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol.
What is the SMILES notation for 2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol?
The canonical SMILES for 2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol is Sc1ccc(I)c2cc(CCl)sc12.
What is the InChIKey of 2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol?
The InChIKey is IMYRSZZDRYFDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIS2/c10-4-5-3-6-7(11)1-2-8(12)9(6)13-5/h1-3,12H,4H2.
What are the key properties of 2-(chloromethyl)-4-iodo-1-benzothiophene-7-thiol?
2-(chloromethyl)-4-iodo-1-benzothiophene-7-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)-4-iodo-1-benzothiophene-7-thiol is sourced from PubChem (CID 131146477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).