2-phenylsulfanylethyl 2-nitroacetate

C10H11NO4S — CID 21424170

IUPAC2-phenylsulfanylethyl 2-nitroacetate
SMILESO=C(C[N+](=O)[O-])OCCSc1ccccc1
InChIInChI=1S/C10H11NO4S/c12-10(8-11(13)14)15-6-7-16-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyIWZGERHTRXJGRH-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.60
Rot. Bonds6

About 2-phenylsulfanylethyl 2-nitroacetate

2-phenylsulfanylethyl 2-nitroacetate (PubChem CID 21424170) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-phenylsulfanylethyl 2-nitroacetate.

Molecular Properties

Compound Name2-phenylsulfanylethyl 2-nitroacetate
PubChem CID21424170
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name2-phenylsulfanylethyl 2-nitroacetate
SMILESO=C(C[N+](=O)[O-])OCCSc1ccccc1
InChIInChI=1S/C10H11NO4S/c12-10(8-11(13)14)15-6-7-16-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyIWZGERHTRXJGRH-UHFFFAOYSA-N
XLogP1.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-phenylsulfanylethyl 2-nitroacetate 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 2-phenylsulfanylethyl 2-nitroacetate?
The IUPAC name of 2-phenylsulfanylethyl 2-nitroacetate (CID 21424170) is 2-phenylsulfanylethyl 2-nitroacetate.
What is the SMILES notation for 2-phenylsulfanylethyl 2-nitroacetate?
The canonical SMILES for 2-phenylsulfanylethyl 2-nitroacetate is O=C(C[N+](=O)[O-])OCCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethyl 2-nitroacetate?
The InChIKey is IWZGERHTRXJGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-10(8-11(13)14)15-6-7-16-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 2-phenylsulfanylethyl 2-nitroacetate?
2-phenylsulfanylethyl 2-nitroacetate has a molecular weight of 241.27 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl 2-nitroacetate is sourced from PubChem (CID 21424170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).