S-phenyl prop-2-enethioate

C9H8OS — CID 10940854

IUPACS-phenyl prop-2-enethioate
SMILESC=CC(=O)Sc1ccccc1
InChIInChI=1S/C9H8OS/c1-2-9(10)11-8-6-4-3-5-7-8/h2-7H,1H2
InChIKeyXWGBJBSEZVCORP-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.49
Rot. Bonds2

About S-phenyl prop-2-enethioate

S-phenyl prop-2-enethioate (PubChem CID 10940854) has the molecular formula C9H8OS and a molecular weight of 164.23 g/mol. Its IUPAC name is S-phenyl prop-2-enethioate.

Molecular Properties

Compound NameS-phenyl prop-2-enethioate
PubChem CID10940854
Molecular FormulaC9H8OS
Molecular Weight164.23 g/mol
Exact Mass164.03
IUPAC NameS-phenyl prop-2-enethioate
SMILESC=CC(=O)Sc1ccccc1
InChIInChI=1S/C9H8OS/c1-2-9(10)11-8-6-4-3-5-7-8/h2-7H,1H2
InChIKeyXWGBJBSEZVCORP-UHFFFAOYSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(Phenylthio)acetic acid
CID 59541
Ethanethioic acid, S-phenyl ester
CID 13630
S-Allylthiobenzene
CID 79180
(Phenylthio)acetyl chloride
CID 4063350
2,5-Bis(phenylthio)-2,5-cyclohexadiene-1,4-dione
CID 86928
3-Phenylthiopropan-2-one
CID 247129
(4-Fluorophenylthio)propan-2-one
CID 2737496
S-Phenyl thioisobutyrate
CID 11105960
Phenyl Thiocinnamate
CID 6037658
1-S,2-S-diphenyl ethanebis(thioate)
CID 18471933
((1,1-Dimethylethyl)thio)benzene
CID 137798
Phenylthiobenzoquinone
CID 345329

Frequently Asked Questions

What is the IUPAC name of S-phenyl prop-2-enethioate?
The IUPAC name of S-phenyl prop-2-enethioate (CID 10940854) is S-phenyl prop-2-enethioate.
What is the SMILES notation for S-phenyl prop-2-enethioate?
The canonical SMILES for S-phenyl prop-2-enethioate is C=CC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl prop-2-enethioate?
The InChIKey is XWGBJBSEZVCORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8OS/c1-2-9(10)11-8-6-4-3-5-7-8/h2-7H,1H2.
What are the key properties of S-phenyl prop-2-enethioate?
S-phenyl prop-2-enethioate has a molecular weight of 164.23 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl prop-2-enethioate is sourced from PubChem (CID 10940854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).