S-phenyl (E)-4,4-dimethylpent-2-enethioate

C13H16OS — CID 10353417

IUPACS-phenyl (E)-4,4-dimethylpent-2-enethioate
SMILESCC(C)(C)/C=C/C(=O)Sc1ccccc1
InChIInChI=1S/C13H16OS/c1-13(2,3)10-9-12(14)15-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
InChIKeyPUJPBMZGQQYPGJ-MDZDMXLPSA-N
MW220.34 g/mol
LogP3.91
Rot. Bonds2

About S-phenyl (E)-4,4-dimethylpent-2-enethioate

S-phenyl (E)-4,4-dimethylpent-2-enethioate (PubChem CID 10353417) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is S-phenyl (E)-4,4-dimethylpent-2-enethioate.

Molecular Properties

Compound NameS-phenyl (E)-4,4-dimethylpent-2-enethioate
PubChem CID10353417
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC NameS-phenyl (E)-4,4-dimethylpent-2-enethioate
SMILESCC(C)(C)/C=C/C(=O)Sc1ccccc1
InChIInChI=1S/C13H16OS/c1-13(2,3)10-9-12(14)15-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
InChIKeyPUJPBMZGQQYPGJ-MDZDMXLPSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of S-phenyl (E)-4,4-dimethylpent-2-enethioate?
The IUPAC name of S-phenyl (E)-4,4-dimethylpent-2-enethioate (CID 10353417) is S-phenyl (E)-4,4-dimethylpent-2-enethioate.
What is the SMILES notation for S-phenyl (E)-4,4-dimethylpent-2-enethioate?
The canonical SMILES for S-phenyl (E)-4,4-dimethylpent-2-enethioate is CC(C)(C)/C=C/C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (E)-4,4-dimethylpent-2-enethioate?
The InChIKey is PUJPBMZGQQYPGJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H16OS/c1-13(2,3)10-9-12(14)15-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+.
What are the key properties of S-phenyl (E)-4,4-dimethylpent-2-enethioate?
S-phenyl (E)-4,4-dimethylpent-2-enethioate has a molecular weight of 220.34 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (E)-4,4-dimethylpent-2-enethioate is sourced from PubChem (CID 10353417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).