2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol

C9H7IOS2 — CID 131014707

IUPAC2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol
SMILESCSc1cc(O)c2cc(I)sc2c1
InChIInChI=1S/C9H7IOS2/c1-12-5-2-7(11)6-4-9(10)13-8(6)3-5/h2-4,11H,1H3
InChIKeyRNFKUPVEQSGTFF-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.93
Rot. Bonds1

About 2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol

2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol (PubChem CID 131014707) has the molecular formula C9H7IOS2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol.

Molecular Properties

Compound Name2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol
PubChem CID131014707
Molecular FormulaC9H7IOS2
Molecular Weight322.19 g/mol
Exact Mass321.90
IUPAC Name2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol
SMILESCSc1cc(O)c2cc(I)sc2c1
InChIInChI=1S/C9H7IOS2/c1-12-5-2-7(11)6-4-9(10)13-8(6)3-5/h2-4,11H,1H3
InChIKeyRNFKUPVEQSGTFF-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 2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol?
The IUPAC name of 2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol (CID 131014707) is 2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol.
What is the SMILES notation for 2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol?
The canonical SMILES for 2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol is CSc1cc(O)c2cc(I)sc2c1.
What is the InChIKey of 2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol?
The InChIKey is RNFKUPVEQSGTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IOS2/c1-12-5-2-7(11)6-4-9(10)13-8(6)3-5/h2-4,11H,1H3.
What are the key properties of 2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol?
2-iodo-6-methylsulfanyl-1-benzothiophen-4-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 2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol is sourced from PubChem (CID 131014707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).