S-(1-phenylbut-3-yn-2-yl) ethanethioate

C12H12OS — CID 12024707

IUPACS-(1-phenylbut-3-yn-2-yl) ethanethioate
SMILESC#CC(Cc1ccccc1)SC(C)=O
InChIInChI=1S/C12H12OS/c1-3-12(14-10(2)13)9-11-7-5-4-6-8-11/h1,4-8,12H,9H2,2H3
InChIKeyQXDJWLPWCFHTDY-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.51
Rot. Bonds3

About S-(1-phenylbut-3-yn-2-yl) ethanethioate

S-(1-phenylbut-3-yn-2-yl) ethanethioate (PubChem CID 12024707) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is S-(1-phenylbut-3-yn-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-phenylbut-3-yn-2-yl) ethanethioate
PubChem CID12024707
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC NameS-(1-phenylbut-3-yn-2-yl) ethanethioate
SMILESC#CC(Cc1ccccc1)SC(C)=O
InChIInChI=1S/C12H12OS/c1-3-12(14-10(2)13)9-11-7-5-4-6-8-11/h1,4-8,12H,9H2,2H3
InChIKeyQXDJWLPWCFHTDY-UHFFFAOYSA-N
XLogP2.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate
CID 102510278
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
2-benzyl-3-phenylpent-4-ynoic acid
CID 22215055
(2S)-2-amino-N-pent-1-yn-3-yl-3-phenylpropanamide
CID 106230408
(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide
CID 102416789
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
1-phenylpent-4-yne-2,3-diol
CID 54350652
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
2-benzylbut-3-ynyl hydrogen carbonate
CID 87649031
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303

Frequently Asked Questions

What is the IUPAC name of S-(1-phenylbut-3-yn-2-yl) ethanethioate?
The IUPAC name of S-(1-phenylbut-3-yn-2-yl) ethanethioate (CID 12024707) is S-(1-phenylbut-3-yn-2-yl) ethanethioate.
What is the SMILES notation for S-(1-phenylbut-3-yn-2-yl) ethanethioate?
The canonical SMILES for S-(1-phenylbut-3-yn-2-yl) ethanethioate is C#CC(Cc1ccccc1)SC(C)=O.
What is the InChIKey of S-(1-phenylbut-3-yn-2-yl) ethanethioate?
The InChIKey is QXDJWLPWCFHTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-3-12(14-10(2)13)9-11-7-5-4-6-8-11/h1,4-8,12H,9H2,2H3.
What are the key properties of S-(1-phenylbut-3-yn-2-yl) ethanethioate?
S-(1-phenylbut-3-yn-2-yl) ethanethioate has a molecular weight of 204.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-phenylbut-3-yn-2-yl) ethanethioate is sourced from PubChem (CID 12024707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).