S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate

C13H16O3S2 — CID 14224800

IUPACS-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate
SMILESCC(C)(C)S(=O)(=O)/C=C/C(=O)Sc1ccccc1
InChIInChI=1S/C13H16O3S2/c1-13(2,3)18(15,16)10-9-12(14)17-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
InChIKeyGXUWNEDTESRCSS-MDZDMXLPSA-N
MW284.40 g/mol
LogP3.03
Rot. Bonds3

About S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate

S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate (PubChem CID 14224800) has the molecular formula C13H16O3S2 and a molecular weight of 284.40 g/mol. Its IUPAC name is S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate.

Molecular Properties

Compound NameS-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate
PubChem CID14224800
Molecular FormulaC13H16O3S2
Molecular Weight284.40 g/mol
Exact Mass284.05
IUPAC NameS-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate
SMILESCC(C)(C)S(=O)(=O)/C=C/C(=O)Sc1ccccc1
InChIInChI=1S/C13H16O3S2/c1-13(2,3)18(15,16)10-9-12(14)17-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+
InChIKeyGXUWNEDTESRCSS-MDZDMXLPSA-N
XLogP3.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
S-phenyl prop-2-enethioate
CID 10940854
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CID 11758882
S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate
CID 140676617
S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate
CID 13085115
S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044
S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate
CID 10039042
S-phenyl 2,3,3,4,4-pentamethyl-2-silyloxypentanethioate
CID 173416676
S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate
CID 87476824
1,2,2-tris(ethylsulfonyl)ethenylsulfanylbenzene
CID 13205373
methyl phenylsulfanylformate
CID 10241190
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744

Frequently Asked Questions

What is the IUPAC name of S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate?
The IUPAC name of S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate (CID 14224800) is S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate.
What is the SMILES notation for S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate?
The canonical SMILES for S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate is CC(C)(C)S(=O)(=O)/C=C/C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate?
The InChIKey is GXUWNEDTESRCSS-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H16O3S2/c1-13(2,3)18(15,16)10-9-12(14)17-11-7-5-4-6-8-11/h4-10H,1-3H3/b10-9+.
What are the key properties of S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate?
S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate has a molecular weight of 284.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (E)-3-tert-butylsulfonylprop-2-enethioate is sourced from PubChem (CID 14224800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).