2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol

C12H19NOS — CID 116868705

IUPAC2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol
SMILESCOc1c(C)c(C)cc(C)c1C(S)CN
InChIInChI=1S/C12H19NOS/c1-7-5-8(2)11(10(15)6-13)12(14-4)9(7)3/h5,10,15H,6,13H2,1-4H3
InChIKeyDXTCUDBNTBSNLZ-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.55
Rot. Bonds3

About 2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol

2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol (PubChem CID 116868705) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol.

Molecular Properties

Compound Name2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol
PubChem CID116868705
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol
SMILESCOc1c(C)c(C)cc(C)c1C(S)CN
InChIInChI=1S/C12H19NOS/c1-7-5-8(2)11(10(15)6-13)12(14-4)9(7)3/h5,10,15H,6,13H2,1-4H3
InChIKeyDXTCUDBNTBSNLZ-UHFFFAOYSA-N
XLogP2.55
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-(2-methoxy-3,4,6-trimethylphenyl)propan-1-amine
CID 116835676
1-(2-methoxy-3,4,6-trimethylphenyl)-N,N-dimethylpropane-1,3-diamine
CID 116904598
1-(2-methoxy-3,4,6-trimethylphenyl)ethanamine
CID 116947379
2-amino-1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)ethanethiol
CID 116868707
2-amino-1-(2,4-dimethoxy-6-methylphenyl)ethanethiol
CID 116868681
2-chloro-1-(2-methoxy-3,4,6-trimethylphenyl)ethanol
CID 116863607
2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol
CID 116830729
1-(2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine
CID 116932540
methyl 2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)acetate
CID 116857056
[1-(aminomethyl)cyclobutyl]-(2-methoxy-3,4,6-trimethylphenyl)methanamine
CID 116943909
1-(2-methoxy-3,4,6-trimethylphenyl)butane-1,4-diol
CID 116861375
2-N-(2-methoxy-3,4,6-trimethylphenyl)-2-N,3-dimethylbutane-1,2-diamine
CID 115138093

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol?
The IUPAC name of 2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol (CID 116868705) is 2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol.
What is the SMILES notation for 2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol?
The canonical SMILES for 2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol is COc1c(C)c(C)cc(C)c1C(S)CN.
What is the InChIKey of 2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol?
The InChIKey is DXTCUDBNTBSNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-7-5-8(2)11(10(15)6-13)12(14-4)9(7)3/h5,10,15H,6,13H2,1-4H3.
What are the key properties of 2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol?
2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol has a molecular weight of 225.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol is sourced from PubChem (CID 116868705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).