2-iodo-6-methoxy-4-methylbenzenethiol

C8H9IOS — CID 171012224

IUPAC2-iodo-6-methoxy-4-methylbenzenethiol
SMILESCOc1cc(C)cc(I)c1S
InChIInChI=1S/C8H9IOS/c1-5-3-6(9)8(11)7(4-5)10-2/h3-4,11H,1-2H3
InChIKeyURCCYEDAFHKPTE-UHFFFAOYSA-N
MW280.13 g/mol
LogP2.90
Rot. Bonds1

About 2-iodo-6-methoxy-4-methylbenzenethiol

2-iodo-6-methoxy-4-methylbenzenethiol (PubChem CID 171012224) has the molecular formula C8H9IOS and a molecular weight of 280.13 g/mol. Its IUPAC name is 2-iodo-6-methoxy-4-methylbenzenethiol.

Molecular Properties

Compound Name2-iodo-6-methoxy-4-methylbenzenethiol
PubChem CID171012224
Molecular FormulaC8H9IOS
Molecular Weight280.13 g/mol
Exact Mass279.94
IUPAC Name2-iodo-6-methoxy-4-methylbenzenethiol
SMILESCOc1cc(C)cc(I)c1S
InChIInChI=1S/C8H9IOS/c1-5-3-6(9)8(11)7(4-5)10-2/h3-4,11H,1-2H3
InChIKeyURCCYEDAFHKPTE-UHFFFAOYSA-N
XLogP2.90
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 52.90
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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Related Compounds

2-fluoro-1-iodo-3-methoxy-5-methylbenzene
CID 67684213
3-methoxy-5-methyl-2-sulfanylbenzonitrile
CID 171027051
1,3-dimethoxy-2,5-dimethylbenzene
CID 524839
(2,6-dimethoxy-4-methylphenyl) hypoiodite
CID 163998630
5-iodo-2,4-dimethoxybenzenethiol
CID 91874704
4-iodo-3-methoxy-6-methyl-1-benzothiophene
CID 130941722
2-iodo-1-methoxy-3-(methoxymethoxy)-5-methylbenzene
CID 164886491
1-(2,3-dimethoxy-5-methylphenyl)-5-iodo-2,3-dimethoxybenzene
CID 130424971
2-(2,6-diiodo-4-methylphenyl)-1,3-diiodo-5-methylbenzene
CID 134171342
4-iodo-6-methoxy-1-benzothiophene-7-thiol
CID 131053809
1-chloro-5-iodo-2-methoxy-4-methylbenzene
CID 70931532
(2,6-dimethoxy-4-methylphenyl)methanamine
CID 58024962

Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methoxy-4-methylbenzenethiol?
The IUPAC name of 2-iodo-6-methoxy-4-methylbenzenethiol (CID 171012224) is 2-iodo-6-methoxy-4-methylbenzenethiol.
What is the SMILES notation for 2-iodo-6-methoxy-4-methylbenzenethiol?
The canonical SMILES for 2-iodo-6-methoxy-4-methylbenzenethiol is COc1cc(C)cc(I)c1S.
What is the InChIKey of 2-iodo-6-methoxy-4-methylbenzenethiol?
The InChIKey is URCCYEDAFHKPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IOS/c1-5-3-6(9)8(11)7(4-5)10-2/h3-4,11H,1-2H3.
What are the key properties of 2-iodo-6-methoxy-4-methylbenzenethiol?
2-iodo-6-methoxy-4-methylbenzenethiol has a molecular weight of 280.13 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methoxy-4-methylbenzenethiol is sourced from PubChem (CID 171012224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).