3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol

C9H7IOS2 — CID 130942213

IUPAC3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol
SMILESCSc1cc2c(I)csc2cc1O
InChIInChI=1S/C9H7IOS2/c1-12-9-2-5-6(10)4-13-8(5)3-7(9)11/h2-4,11H,1H3
InChIKeySDSONEGLAYTRDH-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.93
Rot. Bonds1

About 3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol

3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol (PubChem CID 130942213) has the molecular formula C9H7IOS2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol
PubChem CID130942213
Molecular FormulaC9H7IOS2
Molecular Weight322.19 g/mol
Exact Mass321.90
IUPAC Name3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol
SMILESCSc1cc2c(I)csc2cc1O
InChIInChI=1S/C9H7IOS2/c1-12-9-2-5-6(10)4-13-8(5)3-7(9)11/h2-4,11H,1H3
InChIKeySDSONEGLAYTRDH-UHFFFAOYSA-N
XLogP3.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol?
The IUPAC name of 3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol (CID 130942213) is 3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol.
What is the SMILES notation for 3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol?
The canonical SMILES for 3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol is CSc1cc2c(I)csc2cc1O.
What is the InChIKey of 3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol?
The InChIKey is SDSONEGLAYTRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IOS2/c1-12-9-2-5-6(10)4-13-8(5)3-7(9)11/h2-4,11H,1H3.
What are the key properties of 3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol?
3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol has a molecular weight of 322.19 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methylsulfanyl-1-benzothiophen-6-ol is sourced from PubChem (CID 130942213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).