S-phenyl 2-methylidene-3-phenylbut-3-enethioate

C17H14OS — CID 10801726

IUPACS-phenyl 2-methylidene-3-phenylbut-3-enethioate
SMILESC=C(C(=C)c1ccccc1)C(=O)Sc1ccccc1
InChIInChI=1S/C17H14OS/c1-13(15-9-5-3-6-10-15)14(2)17(18)19-16-11-7-4-8-12-16/h3-12H,1-2H2
InChIKeyVABAQHGOQOZAOU-UHFFFAOYSA-N
MW266.37 g/mol
LogP4.57
Rot. Bonds4

About S-phenyl 2-methylidene-3-phenylbut-3-enethioate

S-phenyl 2-methylidene-3-phenylbut-3-enethioate (PubChem CID 10801726) has the molecular formula C17H14OS and a molecular weight of 266.37 g/mol. Its IUPAC name is S-phenyl 2-methylidene-3-phenylbut-3-enethioate.

Molecular Properties

Compound NameS-phenyl 2-methylidene-3-phenylbut-3-enethioate
PubChem CID10801726
Molecular FormulaC17H14OS
Molecular Weight266.37 g/mol
Exact Mass266.08
IUPAC NameS-phenyl 2-methylidene-3-phenylbut-3-enethioate
SMILESC=C(C(=C)c1ccccc1)C(=O)Sc1ccccc1
InChIInChI=1S/C17H14OS/c1-13(15-9-5-3-6-10-15)14(2)17(18)19-16-11-7-4-8-12-16/h3-12H,1-2H2
InChIKeyVABAQHGOQOZAOU-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-phenyl 2-methylidene-3-phenylbut-3-enethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate
CID 10727561
1-phenylethenylsulfanylbenzene
CID 3594215
CID 159091938
CID 159091938
S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate
CID 10513660
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
ethane;2-phenylprop-2-enoic acid
CID 142472843
1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
(Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one
CID 2267014
calcium bis(2-phenylprop-2-enoate)
CID 67848212
(2-oxo-2-phenylsulfanylethyl) benzoate
CID 86227789
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
S-phenyl prop-2-ynethioate
CID 89295434

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-methylidene-3-phenylbut-3-enethioate?
The IUPAC name of S-phenyl 2-methylidene-3-phenylbut-3-enethioate (CID 10801726) is S-phenyl 2-methylidene-3-phenylbut-3-enethioate.
What is the SMILES notation for S-phenyl 2-methylidene-3-phenylbut-3-enethioate?
The canonical SMILES for S-phenyl 2-methylidene-3-phenylbut-3-enethioate is C=C(C(=C)c1ccccc1)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-methylidene-3-phenylbut-3-enethioate?
The InChIKey is VABAQHGOQOZAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14OS/c1-13(15-9-5-3-6-10-15)14(2)17(18)19-16-11-7-4-8-12-16/h3-12H,1-2H2.
What are the key properties of S-phenyl 2-methylidene-3-phenylbut-3-enethioate?
S-phenyl 2-methylidene-3-phenylbut-3-enethioate has a molecular weight of 266.37 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-methylidene-3-phenylbut-3-enethioate is sourced from PubChem (CID 10801726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).