1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol

C17H16O3S2 — CID 11232844

IUPAC1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol
SMILESCSc1ccc(C(O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H16O3S2/c1-21-15-8-6-14(7-9-15)17(18)12-5-13-3-10-16(11-4-13)22(2,19)20/h3-4,6-11,17-18H,1-2H3
InChIKeyDVQLFBXQXRSKSV-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.90
Rot. Bonds3

About 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol

1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol (PubChem CID 11232844) has the molecular formula C17H16O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol
PubChem CID11232844
Molecular FormulaC17H16O3S2
Molecular Weight332.45 g/mol
Exact Mass332.05
IUPAC Name1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol
SMILESCSc1ccc(C(O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H16O3S2/c1-21-15-8-6-14(7-9-15)17(18)12-5-13-3-10-16(11-4-13)22(2,19)20/h3-4,6-11,17-18H,1-2H3
InChIKeyDVQLFBXQXRSKSV-UHFFFAOYSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-yn-1-ol
CID 129363499
1-(4-methylsulfanylphenyl)-3-trimethylsilylprop-2-yn-1-ol
CID 67313902
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
(1S)-4-ethyl-1-(4-methylsulfanylphenyl)hex-2-yne-1,4-diol
CID 129383928
3-(4-methylsulfanylphenyl)-1-(4-methylsulfonylphenyl)pyrazole
CID 67758071
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
(1R)-1-[3-fluoro-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanol
CID 78951660
1-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-ynyl]cyclopentan-1-ol
CID 18386053
2-(4-chlorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
CID 110885157
(1R)-1-[4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
CID 78939076

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol (CID 11232844) is 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol is CSc1ccc(C(O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol?
The InChIKey is DVQLFBXQXRSKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S2/c1-21-15-8-6-14(7-9-15)17(18)12-5-13-3-10-16(11-4-13)22(2,19)20/h3-4,6-11,17-18H,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol?
1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol has a molecular weight of 332.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 11232844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).