S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate

C15H11NO3S — CID 24938529

IUPACS-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate
SMILESO=C(/C=C/c1ccccc1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11NO3S/c17-15(11-6-12-4-2-1-3-5-12)20-14-9-7-13(8-10-14)16(18)19/h1-11H/b11-6+
InChIKeyIFNKNTBLTUDPSF-IZZDOVSWSA-N
MW285.32 g/mol
LogP3.93
Rot. Bonds4

About S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate

S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate (PubChem CID 24938529) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate.

Molecular Properties

Compound NameS-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate
PubChem CID24938529
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC NameS-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate
SMILESO=C(/C=C/c1ccccc1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11NO3S/c17-15(11-6-12-4-2-1-3-5-12)20-14-9-7-13(8-10-14)16(18)19/h1-11H/b11-6+
InChIKeyIFNKNTBLTUDPSF-IZZDOVSWSA-N
XLogP3.93
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Acetophenone, 2-((p-nitrophenyl)thio)-
CID 36307
4-Nitrophenyl phenyl sulfide
CID 13720
Benzoic acid, p-nitrothio-, S-(p-tolyl) ester
CID 34166
Ethanethioic acid, S-(4-nitrophenyl) ester
CID 27050
p-((p-Nitrophenyl)thio)toluene
CID 89869
2-Nitrophenyl 4-methylphenyl sulfide
CID 361290
1-Methyl-4-[(4-nitrophenyl)sulfonyl]benzene
CID 363134
{4-[(4-Nitrophenyl)sulfanyl]phenyl}(phenyl)methanone
CID 238627
1-(Benzylsulfanyl)-4-nitrobenzene
CID 1485576
1-(Benzylsulfanyl)-2-nitrobenzene
CID 370021
S-Phenyl p-nitrothiobenzoate
CID 18408
2-(2-Nitrophenylthio)acetophenone
CID 4367929

Frequently Asked Questions

What is the IUPAC name of S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate?
The IUPAC name of S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate (CID 24938529) is S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate.
What is the SMILES notation for S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate?
The canonical SMILES for S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate is O=C(/C=C/c1ccccc1)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate?
The InChIKey is IFNKNTBLTUDPSF-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-15(11-6-12-4-2-1-3-5-12)20-14-9-7-13(8-10-14)16(18)19/h1-11H/b11-6+.
What are the key properties of S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate?
S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate has a molecular weight of 285.32 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-nitrophenyl) (E)-3-phenylprop-2-enethioate is sourced from PubChem (CID 24938529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).