2-(2,4,6-trimethoxyanilino)ethanethiol

C11H17NO3S — CID 115223691

IUPAC2-(2,4,6-trimethoxyanilino)ethanethiol
SMILESCOc1cc(OC)c(NCCS)c(OC)c1
InChIInChI=1S/C11H17NO3S/c1-13-8-6-9(14-2)11(12-4-5-16)10(7-8)15-3/h6-7,12,16H,4-5H2,1-3H3
InChIKeySHRNWGWNKVWNBM-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.05
Rot. Bonds6

About 2-(2,4,6-trimethoxyanilino)ethanethiol

2-(2,4,6-trimethoxyanilino)ethanethiol (PubChem CID 115223691) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-(2,4,6-trimethoxyanilino)ethanethiol.

Molecular Properties

Compound Name2-(2,4,6-trimethoxyanilino)ethanethiol
PubChem CID115223691
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name2-(2,4,6-trimethoxyanilino)ethanethiol
SMILESCOc1cc(OC)c(NCCS)c(OC)c1
InChIInChI=1S/C11H17NO3S/c1-13-8-6-9(14-2)11(12-4-5-16)10(7-8)15-3/h6-7,12,16H,4-5H2,1-3H3
InChIKeySHRNWGWNKVWNBM-UHFFFAOYSA-N
XLogP2.05
TPSA39.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4,6-trimethoxyanilino)acetaldehyde
CID 115222665
1-(2,4,6-trimethoxyanilino)propan-2-one
CID 115234477
1-N-(2,4-dimethoxy-6-methylphenyl)-3-methylbutane-1,3-diamine
CID 115200420
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
2-(5-ethyl-2-methoxyanilino)ethanethiol
CID 115223657
2-(4-methoxy-3-propan-2-ylanilino)ethanethiol
CID 115223639
(2,4,6-trimethoxyphenyl)carbamothioic S-acid
CID 115169717
[(2,4,6-trimethoxyphenyl)methylamino]methanethiol
CID 115227955
N-methyl-N'-[(2,4,6-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 115195875
2-(chloroamino)-3,5-dimethoxyphenol
CID 21018373
3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol
CID 115225109
5,7-dimethoxy-2,3-dimethyl-N-propylquinolin-4-amine
CID 63479765

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trimethoxyanilino)ethanethiol?
The IUPAC name of 2-(2,4,6-trimethoxyanilino)ethanethiol (CID 115223691) is 2-(2,4,6-trimethoxyanilino)ethanethiol.
What is the SMILES notation for 2-(2,4,6-trimethoxyanilino)ethanethiol?
The canonical SMILES for 2-(2,4,6-trimethoxyanilino)ethanethiol is COc1cc(OC)c(NCCS)c(OC)c1.
What is the InChIKey of 2-(2,4,6-trimethoxyanilino)ethanethiol?
The InChIKey is SHRNWGWNKVWNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-13-8-6-9(14-2)11(12-4-5-16)10(7-8)15-3/h6-7,12,16H,4-5H2,1-3H3.
What are the key properties of 2-(2,4,6-trimethoxyanilino)ethanethiol?
2-(2,4,6-trimethoxyanilino)ethanethiol has a molecular weight of 243.33 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trimethoxyanilino)ethanethiol is sourced from PubChem (CID 115223691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).