1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol

C17H24O2S — CID 56968385

IUPAC1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol
SMILESCCCCCC(O)C#CCOCc1ccc(SC)cc1
InChIInChI=1S/C17H24O2S/c1-3-4-5-7-16(18)8-6-13-19-14-15-9-11-17(20-2)12-10-15/h9-12,16,18H,3-5,7,13-14H2,1-2H3
InChIKeyWGLVBLVVAINXHI-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.87
Rot. Bonds8

About 1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol

1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol (PubChem CID 56968385) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol
PubChem CID56968385
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol
SMILESCCCCCC(O)C#CCOCc1ccc(SC)cc1
InChIInChI=1S/C17H24O2S/c1-3-4-5-7-16(18)8-6-13-19-14-15-9-11-17(20-2)12-10-15/h9-12,16,18H,3-5,7,13-14H2,1-2H3
InChIKeyWGLVBLVVAINXHI-UHFFFAOYSA-N
XLogP3.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(Methylsulfanyl)phenyl]methanol
CID 592968
(4-(Tert-butylsulfanyl)phenyl)methanol
CID 11830367
1-(4-Fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol
CID 56968616
4-[(4-Methylsulfanylphenyl)methoxy]-1-(4-propan-2-ylphenyl)but-2-yn-1-ol
CID 56968617
1-(Benzyloxy)hept-2-yn-4-ol
CID 14761244
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
CID 56665069
1-(4-Methylsulfanylphenyl)propane-1,2,3-triol
CID 56669661
(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56676499
4-[1-Hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile
CID 56968391
5-(R)-hydroxy-1-benzyloxy-2-hexyne
CID 22872725
1-Phenylmethoxy-3-phenylsulfanylpropan-2-ol
CID 11300310
1-[4-(Methylthio)phenyl]ethanol
CID 43198999

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol (CID 56968385) is 1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol is CCCCCC(O)C#CCOCc1ccc(SC)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol?
The InChIKey is WGLVBLVVAINXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-3-4-5-7-16(18)8-6-13-19-14-15-9-11-17(20-2)12-10-15/h9-12,16,18H,3-5,7,13-14H2,1-2H3.
What are the key properties of 1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol?
1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol has a molecular weight of 292.44 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol is sourced from PubChem (CID 56968385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).