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

C13H14O2S — CID 79327217

IUPAC3-[3-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(CSC2COC2)c1
InChIInChI=1S/C13H14O2S/c14-6-2-5-11-3-1-4-12(7-11)10-16-13-8-15-9-13/h1,3-4,7,13-14H,6,8-10H2
InChIKeyLNKQDSSVQYRIRI-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.66
Rot. Bonds3

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

3-[3-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol (PubChem CID 79327217) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-[3-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
PubChem CID79327217
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name3-[3-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(CSC2COC2)c1
InChIInChI=1S/C13H14O2S/c14-6-2-5-11-3-1-4-12(7-11)10-16-13-8-15-9-13/h1,3-4,7,13-14H,6,8-10H2
InChIKeyLNKQDSSVQYRIRI-UHFFFAOYSA-N
XLogP1.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.66
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-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol (CID 79327217) is 3-[3-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol is OCC#Cc1cccc(CSC2COC2)c1.
What is the InChIKey of 3-[3-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is LNKQDSSVQYRIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c14-6-2-5-11-3-1-4-12(7-11)10-16-13-8-15-9-13/h1,3-4,7,13-14H,6,8-10H2.
What are the key properties of 3-[3-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
3-[3-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 234.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxetan-3-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79327217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).