methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate

C16H13NO4S — CID 14638683

IUPACmethyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C=C(/Sc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO4S/c1-21-16(18)11-15(22-14-5-3-2-4-6-14)12-7-9-13(10-8-12)17(19)20/h2-11H,1H3/b15-11+
InChIKeyRWMBDGFXUUYXQC-RVDMUPIBSA-N
MW315.35 g/mol
LogP3.90
Rot. Bonds5

About methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate

methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate (PubChem CID 14638683) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate
PubChem CID14638683
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Namemethyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C=C(/Sc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO4S/c1-21-16(18)11-15(22-14-5-3-2-4-6-14)12-7-9-13(10-8-12)17(19)20/h2-11H,1H3/b15-11+
InChIKeyRWMBDGFXUUYXQC-RVDMUPIBSA-N
XLogP3.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
methyl (Z)-3-acetyloxy-3-phenylsulfanylprop-2-enoate
CID 24977730
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
CID 15225348
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
CID 91622412
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
(Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one
CID 91872179
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
[(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate
CID 18530201

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate (CID 14638683) is methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate is COC(=O)/C=C(/Sc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate?
The InChIKey is RWMBDGFXUUYXQC-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-21-16(18)11-15(22-14-5-3-2-4-6-14)12-7-9-13(10-8-12)17(19)20/h2-11H,1H3/b15-11+.
What are the key properties of methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate?
methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate has a molecular weight of 315.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-nitrophenyl)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 14638683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).