1-phenylprop-2-ynyl methanesulfinate

C10H10O2S — CID 11805600

IUPAC1-phenylprop-2-ynyl methanesulfinate
SMILESC#CC(OS(C)=O)c1ccccc1
InChIInChI=1S/C10H10O2S/c1-3-10(12-13(2)11)9-7-5-4-6-8-9/h1,4-8,10H,2H3
InChIKeyWJGQJMQGSDSFGP-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.67
Rot. Bonds3

About 1-phenylprop-2-ynyl methanesulfinate

1-phenylprop-2-ynyl methanesulfinate (PubChem CID 11805600) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is 1-phenylprop-2-ynyl methanesulfinate.

Molecular Properties

Compound Name1-phenylprop-2-ynyl methanesulfinate
PubChem CID11805600
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Name1-phenylprop-2-ynyl methanesulfinate
SMILESC#CC(OS(C)=O)c1ccccc1
InChIInChI=1S/C10H10O2S/c1-3-10(12-13(2)11)9-7-5-4-6-8-9/h1,4-8,10H,2H3
InChIKeyWJGQJMQGSDSFGP-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[dimethyl(1-phenylprop-2-ynoxy)silyl]phenyl]-dimethyl-(1-phenylprop-2-ynoxy)silane
CID 71389166
1-ethenoxyprop-2-ynylbenzene
CID 71418172
[(1R)-1-phenylmethoxyprop-2-ynyl]benzene
CID 177433534
[[(R)-methylsulfinyl]-phenylmethyl]benzene
CID 124577636
1-(2-ethoxypropan-2-yloxy)prop-2-ynylbenzene
CID 135072184
2-methyl-1-(1-phenylprop-2-ynoxy)propan-2-ol
CID 174922724
bis(methylsulfinyl)methylbenzene
CID 173250906
[(1R)-1-methylsulfinylethyl]benzene
CID 15685613
(R)-2-methyl-N-[(1S)-1-phenylprop-2-ynyl]propane-2-sulfinamide
CID 135086048
2-methyl-N-[(1R)-1-phenylprop-2-ynyl]propane-2-sulfinamide
CID 122211944
4-[(1S)-1-phenylprop-2-ynoxy]butane-1,3-diol
CID 174922718
1-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]pyrrolidine
CID 10657531

Frequently Asked Questions

What is the IUPAC name of 1-phenylprop-2-ynyl methanesulfinate?
The IUPAC name of 1-phenylprop-2-ynyl methanesulfinate (CID 11805600) is 1-phenylprop-2-ynyl methanesulfinate.
What is the SMILES notation for 1-phenylprop-2-ynyl methanesulfinate?
The canonical SMILES for 1-phenylprop-2-ynyl methanesulfinate is C#CC(OS(C)=O)c1ccccc1.
What is the InChIKey of 1-phenylprop-2-ynyl methanesulfinate?
The InChIKey is WJGQJMQGSDSFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-3-10(12-13(2)11)9-7-5-4-6-8-9/h1,4-8,10H,2H3.
What are the key properties of 1-phenylprop-2-ynyl methanesulfinate?
1-phenylprop-2-ynyl methanesulfinate has a molecular weight of 194.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylprop-2-ynyl methanesulfinate is sourced from PubChem (CID 11805600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).