4-methoxy-2-methylbenzenethiol

C8H10OS — CID 2759596

IUPAC4-methoxy-2-methylbenzenethiol
SMILESCOc1ccc(S)c(C)c1
InChIInChI=1S/C8H10OS/c1-6-5-7(9-2)3-4-8(6)10/h3-5,10H,1-2H3
InChIKeyWXKKTBSADLTBPS-UHFFFAOYSA-N
MW154.23 g/mol
LogP2.29
Rot. Bonds1

About 4-methoxy-2-methylbenzenethiol

4-methoxy-2-methylbenzenethiol (PubChem CID 2759596) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is 4-methoxy-2-methylbenzenethiol.

Molecular Properties

Compound Name4-methoxy-2-methylbenzenethiol
PubChem CID2759596
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name4-methoxy-2-methylbenzenethiol
SMILESCOc1ccc(S)c(C)c1
InChIInChI=1S/C8H10OS/c1-6-5-7(9-2)3-4-8(6)10/h3-5,10H,1-2H3
InChIKeyWXKKTBSADLTBPS-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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methylbenzenethiol?
The IUPAC name of 4-methoxy-2-methylbenzenethiol (CID 2759596) is 4-methoxy-2-methylbenzenethiol.
What is the SMILES notation for 4-methoxy-2-methylbenzenethiol?
The canonical SMILES for 4-methoxy-2-methylbenzenethiol is COc1ccc(S)c(C)c1.
What is the InChIKey of 4-methoxy-2-methylbenzenethiol?
The InChIKey is WXKKTBSADLTBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c1-6-5-7(9-2)3-4-8(6)10/h3-5,10H,1-2H3.
What are the key properties of 4-methoxy-2-methylbenzenethiol?
4-methoxy-2-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 4-methoxy-2-methylbenzenethiol is sourced from PubChem (CID 2759596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).