3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol

C15H13NOS — CID 54975111

IUPAC3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C15H13NOS/c17-10-4-7-13-5-3-6-14(11-13)12-18-15-8-1-2-9-16-15/h1-3,5-6,8-9,11,17H,10,12H2
InChIKeyUPVUPTFYQOGCPQ-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.72
Rot. Bonds3

About 3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol

3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol (PubChem CID 54975111) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
PubChem CID54975111
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(CSc2ccccn2)c1
InChIInChI=1S/C15H13NOS/c17-10-4-7-13-5-3-6-14(11-13)12-18-15-8-1-2-9-16-15/h1-3,5-6,8-9,11,17H,10,12H2
InChIKeyUPVUPTFYQOGCPQ-UHFFFAOYSA-N
XLogP2.72
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol (CID 54975111) is 3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol is OCC#Cc1cccc(CSc2ccccn2)c1.
What is the InChIKey of 3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is UPVUPTFYQOGCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c17-10-4-7-13-5-3-6-14(11-13)12-18-15-8-1-2-9-16-15/h1-3,5-6,8-9,11,17H,10,12H2.
What are the key properties of 3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 255.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54975111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).