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

C16H14OS — CID 54974816

IUPAC3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccccc1CSc1ccccc1
InChIInChI=1S/C16H14OS/c17-12-6-9-14-7-4-5-8-15(14)13-18-16-10-2-1-3-11-16/h1-5,7-8,10-11,17H,12-13H2
InChIKeyGEJKYIHHAHWSPD-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.32
Rot. Bonds3

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

3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol (PubChem CID 54974816) has the molecular formula C16H14OS and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol
PubChem CID54974816
Molecular FormulaC16H14OS
Molecular Weight254.35 g/mol
Exact Mass254.08
IUPAC Name3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccccc1CSc1ccccc1
InChIInChI=1S/C16H14OS/c17-12-6-9-14-7-4-5-8-15(14)13-18-16-10-2-1-3-11-16/h1-5,7-8,10-11,17H,12-13H2
InChIKeyGEJKYIHHAHWSPD-UHFFFAOYSA-N
XLogP3.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(pyrimidin-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 54974621
3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 62253113
ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234
[2-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486145
3-(2-methylphenyl)prop-2-yn-1-ol
CID 45156701
2-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 73292298
2-[3-[2-(hydroxymethyl)phenyl]prop-2-ynyl]phenol
CID 102498550
3-[2-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54970383
3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 54969971
4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 106924447
2-[(4-bromophenyl)sulfanylmethyl]benzonitrile
CID 43235889
3-[2-[[2-hydroxyethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54970074

Frequently Asked Questions

What is the IUPAC name of 3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol (CID 54974816) is 3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol is OCC#Cc1ccccc1CSc1ccccc1.
What is the InChIKey of 3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is GEJKYIHHAHWSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14OS/c17-12-6-9-14-7-4-5-8-15(14)13-18-16-10-2-1-3-11-16/h1-5,7-8,10-11,17H,12-13H2.
What are the key properties of 3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol?
3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 254.35 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(phenylsulfanylmethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54974816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).