4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol

C15H23NOS — CID 104582454

IUPAC4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol
SMILESCc1ccc(O)c(C(C)NCC2CCSCC2)c1
InChIInChI=1S/C15H23NOS/c1-11-3-4-15(17)14(9-11)12(2)16-10-13-5-7-18-8-6-13/h3-4,9,12-13,16-17H,5-8,10H2,1-2H3
InChIKeyYJVKCGBIJHJARI-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.49
Rot. Bonds4

About 4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol

4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol (PubChem CID 104582454) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol
PubChem CID104582454
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol
SMILESCc1ccc(O)c(C(C)NCC2CCSCC2)c1
InChIInChI=1S/C15H23NOS/c1-11-3-4-15(17)14(9-11)12(2)16-10-13-5-7-18-8-6-13/h3-4,9,12-13,16-17H,5-8,10H2,1-2H3
InChIKeyYJVKCGBIJHJARI-UHFFFAOYSA-N
XLogP3.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[1-(thiolan-3-ylmethylamino)ethyl]phenol
CID 107295152
1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
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1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115720001
4-methyl-2-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenol
CID 104582416
2-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzene-1,4-diol
CID 60971982
1-(2,5-dimethylphenyl)-N-(oxan-4-ylmethyl)ethanamine
CID 62385424
4-bromo-2-[1-(cyclobutylmethylamino)ethyl]phenol
CID 104581979
2-[1-(2-cyclopentyloxyethylamino)ethyl]-4-methylphenol
CID 55259523
5-methyl-2-[1-(thian-4-ylamino)ethyl]phenol
CID 104583138
2-[1-(2-methoxypropylamino)ethyl]-4-methylphenol
CID 102696431
2-[1-[(4-ethylcyclohexyl)amino]ethyl]-4-methylphenol
CID 61466696
4-methyl-2-[1-[4-(methylaminomethyl)piperidin-1-yl]ethyl]phenol
CID 63250598

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol?
The IUPAC name of 4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol (CID 104582454) is 4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol.
What is the SMILES notation for 4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol?
The canonical SMILES for 4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol is Cc1ccc(O)c(C(C)NCC2CCSCC2)c1.
What is the InChIKey of 4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol?
The InChIKey is YJVKCGBIJHJARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-11-3-4-15(17)14(9-11)12(2)16-10-13-5-7-18-8-6-13/h3-4,9,12-13,16-17H,5-8,10H2,1-2H3.
What are the key properties of 4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol?
4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol has a molecular weight of 265.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol is sourced from PubChem (CID 104582454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).