2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol

C12H19NOS — CID 116868593

IUPAC2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol
SMILESCOc1ccc(C(C)C)cc1C(S)CN
InChIInChI=1S/C12H19NOS/c1-8(2)9-4-5-11(14-3)10(6-9)12(15)7-13/h4-6,8,12,15H,7,13H2,1-3H3
InChIKeyJOTZTNIRMFNRTE-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.75
Rot. Bonds4

About 2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol

2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol (PubChem CID 116868593) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol.

Molecular Properties

Compound Name2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol
PubChem CID116868593
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol
SMILESCOc1ccc(C(C)C)cc1C(S)CN
InChIInChI=1S/C12H19NOS/c1-8(2)9-4-5-11(14-3)10(6-9)12(15)7-13/h4-6,8,12,15H,7,13H2,1-3H3
InChIKeyJOTZTNIRMFNRTE-UHFFFAOYSA-N
XLogP2.75
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.75
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-5-propan-2-ylphenyl)propan-1-amine
CID 116835584
amino-(2-methoxy-5-propan-2-ylphenyl)methanol
CID 116939602
methoxy-(2-methoxy-5-propan-2-ylphenyl)methanamine
CID 116947253
2-(2-methoxy-5-propan-2-ylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 112508878
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-4-methylpentan-1-amine
CID 171216479
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171216456
1-(2-methoxy-5-propan-2-ylphenyl)-N,3-dimethylbutane-1,4-diamine
CID 116949707
hydrazinyl-(2-methoxy-5-propan-2-ylphenyl)methanamine
CID 116947422
1-(2-methoxy-5-propan-2-ylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116935024
(1S)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-amine;hydrochloride
CID 171236084
2,3-diamino-3-(2-methoxy-5-propan-2-ylphenyl)propan-1-ol
CID 116942352
2-amino-2-(2-methoxy-5-propan-2-ylphenyl)acetaldehyde
CID 116939012

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol?
The IUPAC name of 2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol (CID 116868593) is 2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol.
What is the SMILES notation for 2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol?
The canonical SMILES for 2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol is COc1ccc(C(C)C)cc1C(S)CN.
What is the InChIKey of 2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol?
The InChIKey is JOTZTNIRMFNRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-8(2)9-4-5-11(14-3)10(6-9)12(15)7-13/h4-6,8,12,15H,7,13H2,1-3H3.
What are the key properties of 2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol?
2-amino-1-(2-methoxy-5-propan-2-ylphenyl)ethanethiol has a molecular weight of 225.36 g/mol, XLogP of 2.75, 4 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-5-propan-2-ylphenyl)ethanethiol is sourced from PubChem (CID 116868593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).