3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol

C16H20O3S — CID 62990503

IUPAC3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(OCCSC2CCOCC2)c1
InChIInChI=1S/C16H20O3S/c17-8-2-4-14-3-1-5-15(13-14)19-11-12-20-16-6-9-18-10-7-16/h1,3,5,13,16-17H,6-12H2
InChIKeyHFWUUHHEYJOLDL-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.32
Rot. Bonds5

About 3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol

3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol (PubChem CID 62990503) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
PubChem CID62990503
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(OCCSC2CCOCC2)c1
InChIInChI=1S/C16H20O3S/c17-8-2-4-14-3-1-5-15(13-14)19-11-12-20-16-6-9-18-10-7-16/h1,3,5,13,16-17H,6-12H2
InChIKeyHFWUUHHEYJOLDL-UHFFFAOYSA-N
XLogP2.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.32
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol (CID 62990503) is 3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol is OCC#Cc1cccc(OCCSC2CCOCC2)c1.
What is the InChIKey of 3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is HFWUUHHEYJOLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c17-8-2-4-14-3-1-5-15(13-14)19-11-12-20-16-6-9-18-10-7-16/h1,3,5,13,16-17H,6-12H2.
What are the key properties of 3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol?
3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 292.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(oxan-4-ylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 62990503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).