2,4,6-trimethoxybenzenethiol

C9H12O3S — CID 12723003

IUPAC2,4,6-trimethoxybenzenethiol
SMILESCOc1cc(OC)c(S)c(OC)c1
InChIInChI=1S/C9H12O3S/c1-10-6-4-7(11-2)9(13)8(5-6)12-3/h4-5,13H,1-3H3
InChIKeyDZWLIENCQXGZFF-UHFFFAOYSA-N
MW200.26 g/mol
LogP2.00
Rot. Bonds3

About 2,4,6-trimethoxybenzenethiol

2,4,6-trimethoxybenzenethiol (PubChem CID 12723003) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2,4,6-trimethoxybenzenethiol.

Molecular Properties

Compound Name2,4,6-trimethoxybenzenethiol
PubChem CID12723003
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name2,4,6-trimethoxybenzenethiol
SMILESCOc1cc(OC)c(S)c(OC)c1
InChIInChI=1S/C9H12O3S/c1-10-6-4-7(11-2)9(13)8(5-6)12-3/h4-5,13H,1-3H3
InChIKeyDZWLIENCQXGZFF-UHFFFAOYSA-N
XLogP2.00
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,4,6-trimethoxybenzenethiol?
The IUPAC name of 2,4,6-trimethoxybenzenethiol (CID 12723003) is 2,4,6-trimethoxybenzenethiol.
What is the SMILES notation for 2,4,6-trimethoxybenzenethiol?
The canonical SMILES for 2,4,6-trimethoxybenzenethiol is COc1cc(OC)c(S)c(OC)c1.
What is the InChIKey of 2,4,6-trimethoxybenzenethiol?
The InChIKey is DZWLIENCQXGZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-10-6-4-7(11-2)9(13)8(5-6)12-3/h4-5,13H,1-3H3.
What are the key properties of 2,4,6-trimethoxybenzenethiol?
2,4,6-trimethoxybenzenethiol has a molecular weight of 200.26 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethoxybenzenethiol is sourced from PubChem (CID 12723003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).