4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol

C17H15NO2S2 — CID 44562428

IUPAC4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol
SMILESOCC#CCSc1cnc2ccccc2c1SCC#CCO
InChIInChI=1S/C17H15NO2S2/c19-9-3-5-11-21-16-13-18-15-8-2-1-7-14(15)17(16)22-12-6-4-10-20/h1-2,7-8,13,19-20H,9-12H2
InChIKeyMTMJANUOYZUQSL-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.41
Rot. Bonds4

About 4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol

4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol (PubChem CID 44562428) has the molecular formula C17H15NO2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol.

Molecular Properties

Compound Name4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol
PubChem CID44562428
Molecular FormulaC17H15NO2S2
Molecular Weight329.45 g/mol
Exact Mass329.05
IUPAC Name4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol
SMILESOCC#CCSc1cnc2ccccc2c1SCC#CCO
InChIInChI=1S/C17H15NO2S2/c19-9-3-5-11-21-16-13-18-15-8-2-1-7-14(15)17(16)22-12-6-4-10-20/h1-2,7-8,13,19-20H,9-12H2
InChIKeyMTMJANUOYZUQSL-UHFFFAOYSA-N
XLogP2.41
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol?
The IUPAC name of 4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol (CID 44562428) is 4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol.
What is the SMILES notation for 4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol?
The canonical SMILES for 4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol is OCC#CCSc1cnc2ccccc2c1SCC#CCO.
What is the InChIKey of 4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol?
The InChIKey is MTMJANUOYZUQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S2/c19-9-3-5-11-21-16-13-18-15-8-2-1-7-14(15)17(16)22-12-6-4-10-20/h1-2,7-8,13,19-20H,9-12H2.
What are the key properties of 4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol?
4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol has a molecular weight of 329.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxybut-2-ynylsulfanyl)quinolin-3-yl]sulfanylbut-2-yn-1-ol is sourced from PubChem (CID 44562428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).