3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol

C11H17NO3S — CID 59270323

IUPAC3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol
SMILESCNCc1c(S)cc(OC)c(OC)c1OC
InChIInChI=1S/C11H17NO3S/c1-12-6-7-9(16)5-8(13-2)11(15-4)10(7)14-3/h5,12,16H,6H2,1-4H3
InChIKeyVDEISFYQYCOYBO-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.72
Rot. Bonds5

About 3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol

3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol (PubChem CID 59270323) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol.

Molecular Properties

Compound Name3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol
PubChem CID59270323
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol
SMILESCNCc1c(S)cc(OC)c(OC)c1OC
InChIInChI=1S/C11H17NO3S/c1-12-6-7-9(16)5-8(13-2)11(15-4)10(7)14-3/h5,12,16H,6H2,1-4H3
InChIKeyVDEISFYQYCOYBO-UHFFFAOYSA-N
XLogP1.72
TPSA39.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol?
The IUPAC name of 3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol (CID 59270323) is 3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol.
What is the SMILES notation for 3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol?
The canonical SMILES for 3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol is CNCc1c(S)cc(OC)c(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol?
The InChIKey is VDEISFYQYCOYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-12-6-7-9(16)5-8(13-2)11(15-4)10(7)14-3/h5,12,16H,6H2,1-4H3.
What are the key properties of 3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol?
3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol has a molecular weight of 243.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-2-(methylaminomethyl)benzenethiol is sourced from PubChem (CID 59270323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).