3-iodo-2-methyl-1-benzothiophene-7-thiol

C9H7IS2 — CID 130821468

IUPAC3-iodo-2-methyl-1-benzothiophene-7-thiol
SMILESCc1sc2c(S)cccc2c1I
InChIInChI=1S/C9H7IS2/c1-5-8(10)6-3-2-4-7(11)9(6)12-5/h2-4,11H,1H3
InChIKeyGPBSCBBXOZVODU-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.10
Rot. Bonds

About 3-iodo-2-methyl-1-benzothiophene-7-thiol

3-iodo-2-methyl-1-benzothiophene-7-thiol (PubChem CID 130821468) has the molecular formula C9H7IS2 and a molecular weight of 306.19 g/mol. Its IUPAC name is 3-iodo-2-methyl-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name3-iodo-2-methyl-1-benzothiophene-7-thiol
PubChem CID130821468
Molecular FormulaC9H7IS2
Molecular Weight306.19 g/mol
Exact Mass305.90
IUPAC Name3-iodo-2-methyl-1-benzothiophene-7-thiol
SMILESCc1sc2c(S)cccc2c1I
InChIInChI=1S/C9H7IS2/c1-5-8(10)6-3-2-4-7(11)9(6)12-5/h2-4,11H,1H3
InChIKeyGPBSCBBXOZVODU-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methyl-1-benzothiophene-7-thiol?
The IUPAC name of 3-iodo-2-methyl-1-benzothiophene-7-thiol (CID 130821468) is 3-iodo-2-methyl-1-benzothiophene-7-thiol.
What is the SMILES notation for 3-iodo-2-methyl-1-benzothiophene-7-thiol?
The canonical SMILES for 3-iodo-2-methyl-1-benzothiophene-7-thiol is Cc1sc2c(S)cccc2c1I.
What is the InChIKey of 3-iodo-2-methyl-1-benzothiophene-7-thiol?
The InChIKey is GPBSCBBXOZVODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IS2/c1-5-8(10)6-3-2-4-7(11)9(6)12-5/h2-4,11H,1H3.
What are the key properties of 3-iodo-2-methyl-1-benzothiophene-7-thiol?
3-iodo-2-methyl-1-benzothiophene-7-thiol has a molecular weight of 306.19 g/mol, XLogP of 4.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methyl-1-benzothiophene-7-thiol is sourced from PubChem (CID 130821468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).