4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol

C16H13NOS2 — CID 44562446

IUPAC4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol
SMILESC#CCSc1c(SCC#CCO)cnc2ccccc12
InChIInChI=1S/C16H13NOS2/c1-2-10-20-16-13-7-3-4-8-14(13)17-12-15(16)19-11-6-5-9-18/h1,3-4,7-8,12,18H,9-11H2
InChIKeyMYAQVQSUYORPFK-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.05
Rot. Bonds4

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

4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol (PubChem CID 44562446) has the molecular formula C16H13NOS2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol.

Molecular Properties

Compound Name4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol
PubChem CID44562446
Molecular FormulaC16H13NOS2
Molecular Weight299.42 g/mol
Exact Mass299.04
IUPAC Name4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol
SMILESC#CCSc1c(SCC#CCO)cnc2ccccc12
InChIInChI=1S/C16H13NOS2/c1-2-10-20-16-13-7-3-4-8-14(13)17-12-15(16)19-11-6-5-9-18/h1,3-4,7-8,12,18H,9-11H2
InChIKeyMYAQVQSUYORPFK-UHFFFAOYSA-N
XLogP3.05
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.05
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-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol?
The IUPAC name of 4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol (CID 44562446) is 4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol.
What is the SMILES notation for 4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol?
The canonical SMILES for 4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol is C#CCSc1c(SCC#CCO)cnc2ccccc12.
What is the InChIKey of 4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol?
The InChIKey is MYAQVQSUYORPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS2/c1-2-10-20-16-13-7-3-4-8-14(13)17-12-15(16)19-11-6-5-9-18/h1,3-4,7-8,12,18H,9-11H2.
What are the key properties of 4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol?
4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol has a molecular weight of 299.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-prop-2-ynylsulfanylquinolin-3-yl)sulfanylbut-2-yn-1-ol is sourced from PubChem (CID 44562446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).