phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate

C18H17NO5S — CID 2129549

IUPACphenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate
SMILESO=C(CCSCc1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccccc1
InChIInChI=1S/C18H17NO5S/c20-17(15-4-2-1-3-5-15)12-24-18(21)10-11-25-13-14-6-8-16(9-7-14)19(22)23/h1-9H,10-13H2
InChIKeyLXJPSKOBFDBSGH-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.64
Rot. Bonds9

About phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate

phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate (PubChem CID 2129549) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namephenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate
PubChem CID2129549
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Namephenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate
SMILESO=C(CCSCc1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccccc1
InChIInChI=1S/C18H17NO5S/c20-17(15-4-2-1-3-5-15)12-24-18(21)10-11-25-13-14-6-8-16(9-7-14)19(22)23/h1-9H,10-13H2
InChIKeyLXJPSKOBFDBSGH-UHFFFAOYSA-N
XLogP3.64
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate?
The IUPAC name of phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate (CID 2129549) is phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate.
What is the SMILES notation for phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate?
The canonical SMILES for phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate is O=C(CCSCc1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate?
The InChIKey is LXJPSKOBFDBSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c20-17(15-4-2-1-3-5-15)12-24-18(21)10-11-25-13-14-6-8-16(9-7-14)19(22)23/h1-9H,10-13H2.
What are the key properties of phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate?
phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate has a molecular weight of 359.40 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-[(4-nitrophenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 2129549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).