S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate

C22H18OS2 — CID 102325403

IUPACS-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate
SMILESO=C(Sc1ccccc1)/C(=C/c1ccccc1)CSc1ccccc1
InChIInChI=1S/C22H18OS2/c23-22(25-21-14-8-3-9-15-21)19(16-18-10-4-1-5-11-18)17-24-20-12-6-2-7-13-20/h1-16H,17H2/b19-16+
InChIKeyIIRVUOQVGMFDJL-KNTRCKAVSA-N
MW362.52 g/mol
LogP6.18
Rot. Bonds6

About S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate

S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate (PubChem CID 102325403) has the molecular formula C22H18OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate.

Molecular Properties

Compound NameS-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate
PubChem CID102325403
Molecular FormulaC22H18OS2
Molecular Weight362.52 g/mol
Exact Mass362.08
IUPAC NameS-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate
SMILESO=C(Sc1ccccc1)/C(=C/c1ccccc1)CSc1ccccc1
InChIInChI=1S/C22H18OS2/c23-22(25-21-14-8-3-9-15-21)19(16-18-10-4-1-5-11-18)17-24-20-12-6-2-7-13-20/h1-16H,17H2/b19-16+
InChIKeyIIRVUOQVGMFDJL-KNTRCKAVSA-N
XLogP6.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate?
The IUPAC name of S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate (CID 102325403) is S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate.
What is the SMILES notation for S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate?
The canonical SMILES for S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate is O=C(Sc1ccccc1)/C(=C/c1ccccc1)CSc1ccccc1.
What is the InChIKey of S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate?
The InChIKey is IIRVUOQVGMFDJL-KNTRCKAVSA-N. The full InChI is InChI=1S/C22H18OS2/c23-22(25-21-14-8-3-9-15-21)19(16-18-10-4-1-5-11-18)17-24-20-12-6-2-7-13-20/h1-16H,17H2/b19-16+.
What are the key properties of S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate?
S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate has a molecular weight of 362.52 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (E)-3-phenyl-2-(phenylsulfanylmethyl)prop-2-enethioate is sourced from PubChem (CID 102325403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).