6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol

C9H7IS3 — CID 130821648

IUPAC6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol
SMILESCSc1cc(I)c(S)c2sccc12
InChIInChI=1S/C9H7IS3/c1-12-7-4-6(10)8(11)9-5(7)2-3-13-9/h2-4,11H,1H3
InChIKeyPOVUZNYUEHXALK-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.52
Rot. Bonds1

About 6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol

6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol (PubChem CID 130821648) has the molecular formula C9H7IS3 and a molecular weight of 338.26 g/mol. Its IUPAC name is 6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol
PubChem CID130821648
Molecular FormulaC9H7IS3
Molecular Weight338.26 g/mol
Exact Mass337.88
IUPAC Name6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol
SMILESCSc1cc(I)c(S)c2sccc12
InChIInChI=1S/C9H7IS3/c1-12-7-4-6(10)8(11)9-5(7)2-3-13-9/h2-4,11H,1H3
InChIKeyPOVUZNYUEHXALK-UHFFFAOYSA-N
XLogP4.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-diiodo-1-benzothiophene-7-thiol
CID 130969520
4-methylsulfanyl-7-sulfanyl-1-benzothiophene-6-carbonitrile
CID 130970953
4-fluoro-5-iodo-7-methylsulfanyl-1-benzothiophene
CID 131145532
4-bromo-5-iodo-7-methylsulfanyl-1-benzothiophene
CID 130839750
7-ethyl-4-iodo-6-methylsulfanyl-1-benzothiophene
CID 131196112
4,6-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130805428
5,7-diiodo-4-methylsulfanyl-1-benzothiophene
CID 130969546
4-iodo-6-methoxy-1-benzothiophene-7-thiol
CID 131053809
4-bromo-5-methylsulfanyl-1-benzothiophene-7-thiol
CID 131033759
7-chloro-6-(chloromethyl)-4-methylsulfanyl-1-benzothiophene
CID 130926327
6-bromo-7-(bromomethyl)-4-methylsulfanyl-1-benzothiophene
CID 130951781
7-fluoro-5-iodo-4-methylsulfanyl-1-benzothiophene
CID 130913449

Frequently Asked Questions

What is the IUPAC name of 6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol?
The IUPAC name of 6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol (CID 130821648) is 6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol.
What is the SMILES notation for 6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol?
The canonical SMILES for 6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol is CSc1cc(I)c(S)c2sccc12.
What is the InChIKey of 6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol?
The InChIKey is POVUZNYUEHXALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IS3/c1-12-7-4-6(10)8(11)9-5(7)2-3-13-9/h2-4,11H,1H3.
What are the key properties of 6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol?
6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol has a molecular weight of 338.26 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol is sourced from PubChem (CID 130821648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).