2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol

C13H21NO2S — CID 115223892

IUPAC2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol
SMILESCOc1cc(N(C)CCS)c(OC)c(C)c1C
InChIInChI=1S/C13H21NO2S/c1-9-10(2)13(16-5)11(8-12(9)15-4)14(3)6-7-17/h8,17H,6-7H2,1-5H3
InChIKeyOTCRAPIGSSFQJA-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.69
Rot. Bonds5

About 2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol

2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol (PubChem CID 115223892) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol.

Molecular Properties

Compound Name2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol
PubChem CID115223892
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol
SMILESCOc1cc(N(C)CCS)c(OC)c(C)c1C
InChIInChI=1S/C13H21NO2S/c1-9-10(2)13(16-5)11(8-12(9)15-4)14(3)6-7-17/h8,17H,6-7H2,1-5H3
InChIKeyOTCRAPIGSSFQJA-UHFFFAOYSA-N
XLogP2.69
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,5-dimethoxy-3,4-dimethylphenyl)-N'-methylmethanediamine
CID 115225660
N-ethyl-2,5-dimethoxy-N,3,4-trimethylaniline
CID 115259380
2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol
CID 115223814
2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
CID 115223827
1-N-(2,5-dimethoxy-3,4-dimethylphenyl)-1-N,2-dimethylpropane-1,2-diamine
CID 115135839
2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol
CID 115223816
methyl 2-(2,5-dimethoxy-N,3,4-trimethylanilino)acetate
CID 115232849
2-(2,5-dimethoxy-N,3,4-trimethylanilino)-2-methylpropan-1-ol
CID 115133353
2-(2,4-dimethoxy-N,3-dimethylanilino)ethanol
CID 115216133
N'-(4,5-dimethoxy-2-methylphenyl)-N'-methylethane-1,2-diamine
CID 96672674
N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline
CID 115214735
(2-methoxy-N,4,5-trimethylanilino)methanethiol
CID 115227745

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol?
The IUPAC name of 2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol (CID 115223892) is 2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol.
What is the SMILES notation for 2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol?
The canonical SMILES for 2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol is COc1cc(N(C)CCS)c(OC)c(C)c1C.
What is the InChIKey of 2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol?
The InChIKey is OTCRAPIGSSFQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9-10(2)13(16-5)11(8-12(9)15-4)14(3)6-7-17/h8,17H,6-7H2,1-5H3.
What are the key properties of 2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol?
2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol has a molecular weight of 255.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol is sourced from PubChem (CID 115223892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).