S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate

C15H12OS2 — CID 87476824

IUPACS-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate
SMILESO=C(/C=C(\S)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H12OS2/c16-15(18-13-9-5-2-6-10-13)11-14(17)12-7-3-1-4-8-12/h1-11,17H/b14-11-
InChIKeyPAPRBXRRDBUBLY-KAMYIIQDSA-N
MW272.39 g/mol
LogP4.28
Rot. Bonds3

About S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate

S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate (PubChem CID 87476824) has the molecular formula C15H12OS2 and a molecular weight of 272.39 g/mol. Its IUPAC name is S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate.

Molecular Properties

Compound NameS-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate
PubChem CID87476824
Molecular FormulaC15H12OS2
Molecular Weight272.39 g/mol
Exact Mass272.03
IUPAC NameS-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate
SMILESO=C(/C=C(\S)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H12OS2/c16-15(18-13-9-5-2-6-10-13)11-14(17)12-7-3-1-4-8-12/h1-11,17H/b14-11-
InChIKeyPAPRBXRRDBUBLY-KAMYIIQDSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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(2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane
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S-phenyl (2E,4E)-5-iodopenta-2,4-dienethioate
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Frequently Asked Questions

What is the IUPAC name of S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate?
The IUPAC name of S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate (CID 87476824) is S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate.
What is the SMILES notation for S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate?
The canonical SMILES for S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate is O=C(/C=C(\S)c1ccccc1)Sc1ccccc1.
What is the InChIKey of S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate?
The InChIKey is PAPRBXRRDBUBLY-KAMYIIQDSA-N. The full InChI is InChI=1S/C15H12OS2/c16-15(18-13-9-5-2-6-10-13)11-14(17)12-7-3-1-4-8-12/h1-11,17H/b14-11-.
What are the key properties of S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate?
S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate has a molecular weight of 272.39 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate is sourced from PubChem (CID 87476824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).