2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol

C13H19NOS — CID 115907019

IUPAC2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol
SMILESC=CCSCCNCc1cccc(C)c1O
InChIInChI=1S/C13H19NOS/c1-3-8-16-9-7-14-10-12-6-4-5-11(2)13(12)15/h3-6,14-15H,1,7-10H2,2H3
InChIKeyPLRCGGBRGGANHE-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.71
Rot. Bonds7

About 2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol

2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol (PubChem CID 115907019) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol
PubChem CID115907019
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol
SMILESC=CCSCCNCc1cccc(C)c1O
InChIInChI=1S/C13H19NOS/c1-3-8-16-9-7-14-10-12-6-4-5-11(2)13(12)15/h3-6,14-15H,1,7-10H2,2H3
InChIKeyPLRCGGBRGGANHE-UHFFFAOYSA-N
XLogP2.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615243
2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride
CID 115615181
2-methyl-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 112553913
2-[(2-but-3-enoxyethylamino)methyl]-6-methylphenol
CID 103923895
N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647860
N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615220
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829
2-(butylaminomethyl)-6-methylphenol
CID 82669937
3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
CID 106427385
3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid
CID 112606379
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol?
The IUPAC name of 2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol (CID 115907019) is 2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol.
What is the SMILES notation for 2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol?
The canonical SMILES for 2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol is C=CCSCCNCc1cccc(C)c1O.
What is the InChIKey of 2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol?
The InChIKey is PLRCGGBRGGANHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-3-8-16-9-7-14-10-12-6-4-5-11(2)13(12)15/h3-6,14-15H,1,7-10H2,2H3.
What are the key properties of 2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol?
2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol has a molecular weight of 237.37 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol is sourced from PubChem (CID 115907019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).