3-iodo-5-methoxy-2-methylbenzenethiol

C8H9IOS — CID 171011526

IUPAC3-iodo-5-methoxy-2-methylbenzenethiol
SMILESCOc1cc(S)c(C)c(I)c1
InChIInChI=1S/C8H9IOS/c1-5-7(9)3-6(10-2)4-8(5)11/h3-4,11H,1-2H3
InChIKeyHFGJOCWXZKRYAQ-UHFFFAOYSA-N
MW280.13 g/mol
LogP2.90
Rot. Bonds1

About 3-iodo-5-methoxy-2-methylbenzenethiol

3-iodo-5-methoxy-2-methylbenzenethiol (PubChem CID 171011526) has the molecular formula C8H9IOS and a molecular weight of 280.13 g/mol. Its IUPAC name is 3-iodo-5-methoxy-2-methylbenzenethiol.

Molecular Properties

Compound Name3-iodo-5-methoxy-2-methylbenzenethiol
PubChem CID171011526
Molecular FormulaC8H9IOS
Molecular Weight280.13 g/mol
Exact Mass279.94
IUPAC Name3-iodo-5-methoxy-2-methylbenzenethiol
SMILESCOc1cc(S)c(C)c(I)c1
InChIInChI=1S/C8H9IOS/c1-5-7(9)3-6(10-2)4-8(5)11/h3-4,11H,1-2H3
InChIKeyHFGJOCWXZKRYAQ-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

1-iodo-5-methoxy-2-methyl-3-nitrobenzene
CID 130090732
2-iodo-6-methoxy-1-benzothiophene-4-thiol
CID 131190913
3-methoxy-5-methylbenzenethiol
CID 22504719
(2-chloro-3-iodo-5-methoxyphenyl)methanol
CID 171003289
phosphane;1,3,5-trimethoxybenzene
CID 175232895
5-iodo-2,4-dimethoxybenzenethiol
CID 91874704
1-iodo-4,5-dimethoxy-2,3-dimethylbenzene
CID 3257155
methyl 2-iodo-4-methoxy-6-methylbenzoate
CID 131351829
6,13-dimethoxy-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
CID 11985892
1,3-dimethoxy-5-methylbenzene;methane
CID 142906999
1-methoxy-3,5-dimethylbenzene;sulfane
CID 175727345
2-iodo-4-methoxy-1-methylsulfonylbenzene
CID 122362550

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methoxy-2-methylbenzenethiol?
The IUPAC name of 3-iodo-5-methoxy-2-methylbenzenethiol (CID 171011526) is 3-iodo-5-methoxy-2-methylbenzenethiol.
What is the SMILES notation for 3-iodo-5-methoxy-2-methylbenzenethiol?
The canonical SMILES for 3-iodo-5-methoxy-2-methylbenzenethiol is COc1cc(S)c(C)c(I)c1.
What is the InChIKey of 3-iodo-5-methoxy-2-methylbenzenethiol?
The InChIKey is HFGJOCWXZKRYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IOS/c1-5-7(9)3-6(10-2)4-8(5)11/h3-4,11H,1-2H3.
What are the key properties of 3-iodo-5-methoxy-2-methylbenzenethiol?
3-iodo-5-methoxy-2-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 3-iodo-5-methoxy-2-methylbenzenethiol is sourced from PubChem (CID 171011526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).