4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol

C14H13NOS2 — CID 44562463

IUPAC4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol
SMILESCSc1cnc2ccccc2c1SCC#CCO
InChIInChI=1S/C14H13NOS2/c1-17-13-10-15-12-7-3-2-6-11(12)14(13)18-9-5-4-8-16/h2-3,6-7,10,16H,8-9H2,1H3
InChIKeySMPGYOXMLPIUCR-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.04
Rot. Bonds3

About 4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol

4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol (PubChem CID 44562463) has the molecular formula C14H13NOS2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol.

Molecular Properties

Compound Name4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol
PubChem CID44562463
Molecular FormulaC14H13NOS2
Molecular Weight275.40 g/mol
Exact Mass275.04
IUPAC Name4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol
SMILESCSc1cnc2ccccc2c1SCC#CCO
InChIInChI=1S/C14H13NOS2/c1-17-13-10-15-12-7-3-2-6-11(12)14(13)18-9-5-4-8-16/h2-3,6-7,10,16H,8-9H2,1H3
InChIKeySMPGYOXMLPIUCR-UHFFFAOYSA-N
XLogP3.04
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol?
The IUPAC name of 4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol (CID 44562463) is 4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol.
What is the SMILES notation for 4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol?
The canonical SMILES for 4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol is CSc1cnc2ccccc2c1SCC#CCO.
What is the InChIKey of 4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol?
The InChIKey is SMPGYOXMLPIUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS2/c1-17-13-10-15-12-7-3-2-6-11(12)14(13)18-9-5-4-8-16/h2-3,6-7,10,16H,8-9H2,1H3.
What are the key properties of 4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol?
4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol has a molecular weight of 275.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylquinolin-4-yl)sulfanylbut-2-yn-1-ol is sourced from PubChem (CID 44562463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).