5-iodo-2,4-dimethoxybenzenethiol

C8H9IO2S — CID 91874704

IUPAC5-iodo-2,4-dimethoxybenzenethiol
SMILESCOc1cc(OC)c(I)cc1S
InChIInChI=1S/C8H9IO2S/c1-10-6-4-7(11-2)8(12)3-5(6)9/h3-4,12H,1-2H3
InChIKeyKQRPVJSUHLGYME-UHFFFAOYSA-N
MW296.13 g/mol
LogP2.60
Rot. Bonds2

About 5-iodo-2,4-dimethoxybenzenethiol

5-iodo-2,4-dimethoxybenzenethiol (PubChem CID 91874704) has the molecular formula C8H9IO2S and a molecular weight of 296.13 g/mol. Its IUPAC name is 5-iodo-2,4-dimethoxybenzenethiol.

Molecular Properties

Compound Name5-iodo-2,4-dimethoxybenzenethiol
PubChem CID91874704
Molecular FormulaC8H9IO2S
Molecular Weight296.13 g/mol
Exact Mass295.94
IUPAC Name5-iodo-2,4-dimethoxybenzenethiol
SMILESCOc1cc(OC)c(I)cc1S
InChIInChI=1S/C8H9IO2S/c1-10-6-4-7(11-2)8(12)3-5(6)9/h3-4,12H,1-2H3
InChIKeyKQRPVJSUHLGYME-UHFFFAOYSA-N
XLogP2.60
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 52.60
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

5-bromo-2,4-dimethoxybenzenethiol
CID 50989231
3-iodo-5-methoxy-1-benzothiophene-6-thiol
CID 130788340
4-iodo-2,5-dimethoxyphenol
CID 10850321
4-bromo-2-methoxy-5-methylbenzenethiol
CID 130137178
2-iodo-6-methoxy-4-methylbenzenethiol
CID 171012224
1-tert-butyl-4-iodo-2,5-dimethoxybenzene
CID 18788666
1-chloro-5-iodo-4-methoxy-2-methylbenzene
CID 68934334
4-iodo-5-methoxy-2-methylphenol
CID 166815772
2-methoxybenzene-1,4-dithiol
CID 91874397
1,4-diiodo-2-methoxybenzene
CID 23154690
2-iodo-4-(3-iodo-4-methoxyphenyl)-1-methoxybenzene
CID 14778921
(2-iodo-4,5-dimethoxyphenyl) acetate
CID 171366364

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2,4-dimethoxybenzenethiol?
The IUPAC name of 5-iodo-2,4-dimethoxybenzenethiol (CID 91874704) is 5-iodo-2,4-dimethoxybenzenethiol.
What is the SMILES notation for 5-iodo-2,4-dimethoxybenzenethiol?
The canonical SMILES for 5-iodo-2,4-dimethoxybenzenethiol is COc1cc(OC)c(I)cc1S.
What is the InChIKey of 5-iodo-2,4-dimethoxybenzenethiol?
The InChIKey is KQRPVJSUHLGYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IO2S/c1-10-6-4-7(11-2)8(12)3-5(6)9/h3-4,12H,1-2H3.
What are the key properties of 5-iodo-2,4-dimethoxybenzenethiol?
5-iodo-2,4-dimethoxybenzenethiol has a molecular weight of 296.13 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2,4-dimethoxybenzenethiol is sourced from PubChem (CID 91874704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).