2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol

C13H21NOS — CID 115223814

IUPAC2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol
SMILESCOc1c(C)cc(N(C)CCS)c(C)c1C
InChIInChI=1S/C13H21NOS/c1-9-8-12(14(4)6-7-16)10(2)11(3)13(9)15-5/h8,16H,6-7H2,1-5H3
InChIKeyJIVHVVYWIVZKSU-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.99
Rot. Bonds4

About 2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol

2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol (PubChem CID 115223814) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol.

Molecular Properties

Compound Name2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol
PubChem CID115223814
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol
SMILESCOc1c(C)cc(N(C)CCS)c(C)c1C
InChIInChI=1S/C13H21NOS/c1-9-8-12(14(4)6-7-16)10(2)11(3)13(9)15-5/h8,16H,6-7H2,1-5H3
InChIKeyJIVHVVYWIVZKSU-UHFFFAOYSA-N
XLogP2.99
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,5-dimethoxy-N,3,4-trimethylanilino)ethanethiol
CID 115223892
2-(5-chloro-2-methoxy-N,3-dimethylanilino)ethanethiol
CID 115223816
2-(4-methoxy-N,2,3,5-tetramethylanilino)acetonitrile
CID 115130861
2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
CID 115223827
ethyl 2-(4-methoxy-N,2,3,5-tetramethylanilino)acetate
CID 115257305
2-ethyl-N'-(4-methoxy-2,3,5-trimethylphenyl)-N'-methylpropane-1,3-diamine
CID 115251353
2-N-(4-methoxy-2,3,5-trimethylphenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131786
2-N-(4-methoxy-2,3,5-trimethylphenyl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115132578
3-hydroxy-N-(4-methoxy-2,3,5-trimethylphenyl)-N-methylpropanamide
CID 115138882
2-(4-methoxy-N,2,3,5-tetramethylanilino)-2-oxoacetic acid
CID 115141236
N-(2-chloroethyl)-2-(4-methoxy-2,3,5-trimethylphenyl)-N-methylethanamine
CID 115215197
2-(4-methoxy-2,3,5-trimethylphenyl)ethyl-methylcarbamic acid
CID 115171275

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol?
The IUPAC name of 2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol (CID 115223814) is 2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol.
What is the SMILES notation for 2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol?
The canonical SMILES for 2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol is COc1c(C)cc(N(C)CCS)c(C)c1C.
What is the InChIKey of 2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol?
The InChIKey is JIVHVVYWIVZKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-9-8-12(14(4)6-7-16)10(2)11(3)13(9)15-5/h8,16H,6-7H2,1-5H3.
What are the key properties of 2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol?
2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol has a molecular weight of 239.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N,2,3,5-tetramethylanilino)ethanethiol is sourced from PubChem (CID 115223814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).