S-phenyl prop-2-ynethioate

C9H6OS — CID 89295434

IUPACS-phenyl prop-2-ynethioate
SMILESC#CC(=O)Sc1ccccc1
InChIInChI=1S/C9H6OS/c1-2-9(10)11-8-6-4-3-5-7-8/h1,3-7H
InChIKeyANNNTVSTEXVSIK-UHFFFAOYSA-N
MW162.21 g/mol
LogP1.94
Rot. Bonds1

About S-phenyl prop-2-ynethioate

S-phenyl prop-2-ynethioate (PubChem CID 89295434) has the molecular formula C9H6OS and a molecular weight of 162.21 g/mol. Its IUPAC name is S-phenyl prop-2-ynethioate.

Molecular Properties

Compound NameS-phenyl prop-2-ynethioate
PubChem CID89295434
Molecular FormulaC9H6OS
Molecular Weight162.21 g/mol
Exact Mass162.01
IUPAC NameS-phenyl prop-2-ynethioate
SMILESC#CC(=O)Sc1ccccc1
InChIInChI=1S/C9H6OS/c1-2-9(10)11-8-6-4-3-5-7-8/h1,3-7H
InChIKeyANNNTVSTEXVSIK-UHFFFAOYSA-N
XLogP1.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 51.94
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

1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
S-phenyl cyclopentanecarbothioate
CID 14090314
2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile
CID 10977339
S-phenyl prop-2-enethioate
CID 10940854
methyl phenylsulfanylformate
CID 10241190
S-phenyl 2-iodoethanethioate
CID 71368123
1-S,8-S-diphenyl octanebis(thioate)
CID 587568
S-phenyl 2-phenyl-2-phenylsulfanylethanethioate
CID 12597831
S-phenyl 2-methylidene-3-phenylbut-3-enethioate
CID 10801726
chlorobenzene;prop-2-ynoic acid
CID 158479227

Frequently Asked Questions

What is the IUPAC name of S-phenyl prop-2-ynethioate?
The IUPAC name of S-phenyl prop-2-ynethioate (CID 89295434) is S-phenyl prop-2-ynethioate.
What is the SMILES notation for S-phenyl prop-2-ynethioate?
The canonical SMILES for S-phenyl prop-2-ynethioate is C#CC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl prop-2-ynethioate?
The InChIKey is ANNNTVSTEXVSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6OS/c1-2-9(10)11-8-6-4-3-5-7-8/h1,3-7H.
What are the key properties of S-phenyl prop-2-ynethioate?
S-phenyl prop-2-ynethioate has a molecular weight of 162.21 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl prop-2-ynethioate is sourced from PubChem (CID 89295434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).