3-methoxy-5-methylbenzenethiol

C8H10OS — CID 22504719

IUPAC3-methoxy-5-methylbenzenethiol
SMILESCOc1cc(C)cc(S)c1
InChIInChI=1S/C8H10OS/c1-6-3-7(9-2)5-8(10)4-6/h3-5,10H,1-2H3
InChIKeyQPVKAYGIJOBPTO-UHFFFAOYSA-N
MW154.23 g/mol
LogP2.29
Rot. Bonds1

About 3-methoxy-5-methylbenzenethiol

3-methoxy-5-methylbenzenethiol (PubChem CID 22504719) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is 3-methoxy-5-methylbenzenethiol.

Molecular Properties

Compound Name3-methoxy-5-methylbenzenethiol
PubChem CID22504719
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name3-methoxy-5-methylbenzenethiol
SMILESCOc1cc(C)cc(S)c1
InChIInChI=1S/C8H10OS/c1-6-3-7(9-2)5-8(10)4-6/h3-5,10H,1-2H3
InChIKeyQPVKAYGIJOBPTO-UHFFFAOYSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethoxy-5-methylbenzene;methane
CID 142906999
1-methoxy-3,5-dimethylbenzene;sulfane
CID 175727345
potassium 3,5-dimethylbenzenethiol
CID 19605466
ditert-butyl-(3-methoxy-5-methylphenyl)phosphane
CID 118501545
1-methoxy-3,5-dimethylbenzene;sulfuryl dichloride
CID 87072267
(3-methoxy-5-methylphenyl)-methyloxidanium
CID 143118319
ethane;1-methoxy-3-methyl-5-propylbenzene;propane
CID 176999731
(3-methoxy-5-methylphenyl)-methyl-oxoazanium
CID 123749235
ethane;1-methoxy-3-methyl-5-methylsulfanylbenzene
CID 143780161
phosphane;1,3,5-trimethoxybenzene
CID 175232895
2-tert-butyl-5-methoxy-7-methylazulene
CID 165372127
1-methoxy-3-(2-methoxyethoxy)-5-methylbenzene
CID 59177626

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methylbenzenethiol?
The IUPAC name of 3-methoxy-5-methylbenzenethiol (CID 22504719) is 3-methoxy-5-methylbenzenethiol.
What is the SMILES notation for 3-methoxy-5-methylbenzenethiol?
The canonical SMILES for 3-methoxy-5-methylbenzenethiol is COc1cc(C)cc(S)c1.
What is the InChIKey of 3-methoxy-5-methylbenzenethiol?
The InChIKey is QPVKAYGIJOBPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c1-6-3-7(9-2)5-8(10)4-6/h3-5,10H,1-2H3.
What are the key properties of 3-methoxy-5-methylbenzenethiol?
3-methoxy-5-methylbenzenethiol has a molecular weight of 154.23 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methylbenzenethiol is sourced from PubChem (CID 22504719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).