2-ethoxy-6-[(thian-3-ylamino)methyl]phenol

C14H21NO2S — CID 115676111

IUPAC2-ethoxy-6-[(thian-3-ylamino)methyl]phenol
SMILESCCOc1cccc(CNC2CCCSC2)c1O
InChIInChI=1S/C14H21NO2S/c1-2-17-13-7-3-5-11(14(13)16)9-15-12-6-4-8-18-10-12/h3,5,7,12,15-16H,2,4,6,8-10H2,1H3
InChIKeyYAAZNCUFBOUQCQ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.78
Rot. Bonds5

About 2-ethoxy-6-[(thian-3-ylamino)methyl]phenol

2-ethoxy-6-[(thian-3-ylamino)methyl]phenol (PubChem CID 115676111) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-ethoxy-6-[(thian-3-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[(thian-3-ylamino)methyl]phenol
PubChem CID115676111
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-ethoxy-6-[(thian-3-ylamino)methyl]phenol
SMILESCCOc1cccc(CNC2CCCSC2)c1O
InChIInChI=1S/C14H21NO2S/c1-2-17-13-7-3-5-11(14(13)16)9-15-12-6-4-8-18-10-12/h3,5,7,12,15-16H,2,4,6,8-10H2,1H3
InChIKeyYAAZNCUFBOUQCQ-UHFFFAOYSA-N
XLogP2.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(thian-3-ylamino)methyl]phenol
CID 115676061
N-[(3-ethoxy-2-methoxyphenyl)methyl]thiolan-3-amine
CID 103701615
N-[[2-(ethoxymethyl)phenyl]methyl]thian-3-amine
CID 62871996
2-[[(2,2-dimethylcyclohexyl)amino]methyl]-6-ethoxyphenol
CID 79861425
N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
CID 115676100
2-ethoxy-6-[[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]amino]methyl]phenol
CID 45167838
N-[(2-methoxy-3-pyridinyl)methyl]thian-3-amine
CID 62870914
N-[(2,6-dimethylphenyl)methyl]thian-3-amine
CID 115897863
2-ethoxy-6-[(3-ethylpentan-3-ylamino)methyl]phenol
CID 65039266
N-[(2-ethoxyphenyl)methyl]cyclohexanamine;hydrochloride
CID 6460007
N-[2-(2-methoxyphenyl)ethyl]thian-3-amine
CID 103885574
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(thian-3-yl)guanidine
CID 111999065

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[(thian-3-ylamino)methyl]phenol?
The IUPAC name of 2-ethoxy-6-[(thian-3-ylamino)methyl]phenol (CID 115676111) is 2-ethoxy-6-[(thian-3-ylamino)methyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[(thian-3-ylamino)methyl]phenol?
The canonical SMILES for 2-ethoxy-6-[(thian-3-ylamino)methyl]phenol is CCOc1cccc(CNC2CCCSC2)c1O.
What is the InChIKey of 2-ethoxy-6-[(thian-3-ylamino)methyl]phenol?
The InChIKey is YAAZNCUFBOUQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-2-17-13-7-3-5-11(14(13)16)9-15-12-6-4-8-18-10-12/h3,5,7,12,15-16H,2,4,6,8-10H2,1H3.
What are the key properties of 2-ethoxy-6-[(thian-3-ylamino)methyl]phenol?
2-ethoxy-6-[(thian-3-ylamino)methyl]phenol has a molecular weight of 267.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[(thian-3-ylamino)methyl]phenol is sourced from PubChem (CID 115676111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).