2,5-dimethoxybenzenethiol

C8H10O2S — CID 519009

IUPAC2,5-dimethoxybenzenethiol
SMILESCOc1ccc(OC)c(S)c1
InChIInChI=1S/C8H10O2S/c1-9-6-3-4-7(10-2)8(11)5-6/h3-5,11H,1-2H3
InChIKeySESUUAOAUZDHHP-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.99
Rot. Bonds2

About 2,5-dimethoxybenzenethiol

2,5-dimethoxybenzenethiol (PubChem CID 519009) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is 2,5-dimethoxybenzenethiol.

Molecular Properties

Compound Name2,5-dimethoxybenzenethiol
PubChem CID519009
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name2,5-dimethoxybenzenethiol
SMILESCOc1ccc(OC)c(S)c1
InChIInChI=1S/C8H10O2S/c1-9-6-3-4-7(10-2)8(11)5-6/h3-5,11H,1-2H3
InChIKeySESUUAOAUZDHHP-UHFFFAOYSA-N
XLogP1.99
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxybenzenethiol?
The IUPAC name of 2,5-dimethoxybenzenethiol (CID 519009) is 2,5-dimethoxybenzenethiol.
What is the SMILES notation for 2,5-dimethoxybenzenethiol?
The canonical SMILES for 2,5-dimethoxybenzenethiol is COc1ccc(OC)c(S)c1.
What is the InChIKey of 2,5-dimethoxybenzenethiol?
The InChIKey is SESUUAOAUZDHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-9-6-3-4-7(10-2)8(11)5-6/h3-5,11H,1-2H3.
What are the key properties of 2,5-dimethoxybenzenethiol?
2,5-dimethoxybenzenethiol has a molecular weight of 170.23 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxybenzenethiol is sourced from PubChem (CID 519009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).