methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate

C18H16N2O4S — CID 134846684

IUPACmethyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
SMILESCOC(=O)C(C#N)CC(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H16N2O4S/c1-24-18(21)14(12-19)11-17(13-5-3-2-4-6-13)25-16-9-7-15(8-10-16)20(22)23/h2-10,14,17H,11H2,1H3
InChIKeyFDTZHHNLTSITNX-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.13
Rot. Bonds7

About methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate

methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate (PubChem CID 134846684) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
PubChem CID134846684
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
SMILESCOC(=O)C(C#N)CC(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C18H16N2O4S/c1-24-18(21)14(12-19)11-17(13-5-3-2-4-6-13)25-16-9-7-15(8-10-16)20(22)23/h2-10,14,17H,11H2,1H3
InChIKeyFDTZHHNLTSITNX-UHFFFAOYSA-N
XLogP4.13
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-nitrophenyl)sulfanyl-3-phenylpropan-1-ol
CID 170764570
2-(4-nitrophenyl)sulfanyl-2-phenylacetohydrazide
CID 63581022
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957
1-benzhydrylsulfanyl-4-nitrobenzene
CID 13441774
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate
CID 159222210
1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
CID 15441022
methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate
CID 22820340
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 7021259
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid
CID 60650898
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate?
The IUPAC name of methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate (CID 134846684) is methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate.
What is the SMILES notation for methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate?
The canonical SMILES for methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate is COC(=O)C(C#N)CC(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate?
The InChIKey is FDTZHHNLTSITNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-18(21)14(12-19)11-17(13-5-3-2-4-6-13)25-16-9-7-15(8-10-16)20(22)23/h2-10,14,17H,11H2,1H3.
What are the key properties of methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate?
methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate has a molecular weight of 356.40 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate is sourced from PubChem (CID 134846684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).