2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol

C14H23NOS — CID 115223937

IUPAC2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol
SMILESCOc1cc(C)c(CNCCS)cc1C(C)C
InChIInChI=1S/C14H23NOS/c1-10(2)13-8-12(9-15-5-6-17)11(3)7-14(13)16-4/h7-8,10,15,17H,5-6,9H2,1-4H3
InChIKeyHFYXIPIBGFDWJQ-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.15
Rot. Bonds6

About 2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol

2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol (PubChem CID 115223937) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol
PubChem CID115223937
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol
SMILESCOc1cc(C)c(CNCCS)cc1C(C)C
InChIInChI=1S/C14H23NOS/c1-10(2)13-8-12(9-15-5-6-17)11(3)7-14(13)16-4/h7-8,10,15,17H,5-6,9H2,1-4H3
InChIKeyHFYXIPIBGFDWJQ-UHFFFAOYSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]methanamine
CID 69279056
1-N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115135884
3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]propane-1,2-diol
CID 115122097
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol
CID 115223946
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]acetamide
CID 110781243
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]ethanesulfonamide
CID 110781255
N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]-N'-methylmethanediamine
CID 115225872
3-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-methylpropan-1-amine
CID 95452248
N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]ethanamine
CID 82552738
[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol
CID 115227904
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-propan-2-ylpropan-2-amine
CID 112513604
N-[(2-methyl-5-propan-2-yl-4-propoxyphenyl)methyl]ethanamine
CID 82552720

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol?
The IUPAC name of 2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol (CID 115223937) is 2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol.
What is the SMILES notation for 2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol?
The canonical SMILES for 2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol is COc1cc(C)c(CNCCS)cc1C(C)C.
What is the InChIKey of 2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol?
The InChIKey is HFYXIPIBGFDWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-10(2)13-8-12(9-15-5-6-17)11(3)7-14(13)16-4/h7-8,10,15,17H,5-6,9H2,1-4H3.
What are the key properties of 2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol?
2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol has a molecular weight of 253.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylamino]ethanethiol is sourced from PubChem (CID 115223937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).