S-tert-butyl (E)-2,3-diphenylprop-2-enethioate

C19H20OS — CID 101116225

IUPACS-tert-butyl (E)-2,3-diphenylprop-2-enethioate
SMILESCC(C)(C)SC(=O)/C(=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20OS/c1-19(2,3)21-18(20)17(16-12-8-5-9-13-16)14-15-10-6-4-7-11-15/h4-14H,1-3H3/b17-14+
InChIKeyONQCVOLCTWBHHU-SAPNQHFASA-N
MW296.44 g/mol
LogP5.29
Rot. Bonds3

About S-tert-butyl (E)-2,3-diphenylprop-2-enethioate

S-tert-butyl (E)-2,3-diphenylprop-2-enethioate (PubChem CID 101116225) has the molecular formula C19H20OS and a molecular weight of 296.44 g/mol. Its IUPAC name is S-tert-butyl (E)-2,3-diphenylprop-2-enethioate.

Molecular Properties

Compound NameS-tert-butyl (E)-2,3-diphenylprop-2-enethioate
PubChem CID101116225
Molecular FormulaC19H20OS
Molecular Weight296.44 g/mol
Exact Mass296.12
IUPAC NameS-tert-butyl (E)-2,3-diphenylprop-2-enethioate
SMILESCC(C)(C)SC(=O)/C(=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20OS/c1-19(2,3)21-18(20)17(16-12-8-5-9-13-16)14-15-10-6-4-7-11-15/h4-14H,1-3H3/b17-14+
InChIKeyONQCVOLCTWBHHU-SAPNQHFASA-N
XLogP5.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (E)-2,3-diphenylprop-2-enethioate?
The IUPAC name of S-tert-butyl (E)-2,3-diphenylprop-2-enethioate (CID 101116225) is S-tert-butyl (E)-2,3-diphenylprop-2-enethioate.
What is the SMILES notation for S-tert-butyl (E)-2,3-diphenylprop-2-enethioate?
The canonical SMILES for S-tert-butyl (E)-2,3-diphenylprop-2-enethioate is CC(C)(C)SC(=O)/C(=C/c1ccccc1)c1ccccc1.
What is the InChIKey of S-tert-butyl (E)-2,3-diphenylprop-2-enethioate?
The InChIKey is ONQCVOLCTWBHHU-SAPNQHFASA-N. The full InChI is InChI=1S/C19H20OS/c1-19(2,3)21-18(20)17(16-12-8-5-9-13-16)14-15-10-6-4-7-11-15/h4-14H,1-3H3/b17-14+.
What are the key properties of S-tert-butyl (E)-2,3-diphenylprop-2-enethioate?
S-tert-butyl (E)-2,3-diphenylprop-2-enethioate has a molecular weight of 296.44 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (E)-2,3-diphenylprop-2-enethioate is sourced from PubChem (CID 101116225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).