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

C19H20O3S — CID 56968386

IUPAC1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol
SMILESCOc1ccc(C(O)C#CCOCc2ccc(SC)cc2)cc1
InChIInChI=1S/C19H20O3S/c1-21-17-9-7-16(8-10-17)19(20)4-3-13-22-14-15-5-11-18(23-2)12-6-15/h5-12,19-20H,13-14H2,1-2H3
InChIKeyIAEQRPCRWHHQLA-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.67
Rot. Bonds6

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

1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol (PubChem CID 56968386) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol
PubChem CID56968386
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Name1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol
SMILESCOc1ccc(C(O)C#CCOCc2ccc(SC)cc2)cc1
InChIInChI=1S/C19H20O3S/c1-21-17-9-7-16(8-10-17)19(20)4-3-13-22-14-15-5-11-18(23-2)12-6-15/h5-12,19-20H,13-14H2,1-2H3
InChIKeyIAEQRPCRWHHQLA-UHFFFAOYSA-N
XLogP3.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-hydroxy-4-[(4-methylsulfanylphenyl)methoxy]but-2-ynyl]benzonitrile
CID 56968391
(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
CID 101224445
(1R)-1-(4-methoxyphenyl)-3-(4-propylphenyl)prop-2-yn-1-ol
CID 102125831
1-methoxy-4-[[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methoxy]-(4-methylsulfanylphenyl)methyl]benzene
CID 71570344
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111181857
(4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol
CID 11747474
1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol
CID 67313902
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
(1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol
CID 129383928
(E,2R,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-ol
CID 10084181
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 97416967
1-[4-(2-hydroxyethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-ol
CID 67173555

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol?
The IUPAC name of 1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol (CID 56968386) is 1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol is COc1ccc(C(O)C#CCOCc2ccc(SC)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol?
The InChIKey is IAEQRPCRWHHQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-21-17-9-7-16(8-10-17)19(20)4-3-13-22-14-15-5-11-18(23-2)12-6-15/h5-12,19-20H,13-14H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol?
1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol has a molecular weight of 328.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol is sourced from PubChem (CID 56968386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).