tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate

C14H18N2O6S — CID 157238965

IUPACtert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate
SMILESCC(C)(C)OC(=O)CCCSc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O6S/c1-14(2,3)22-13(17)5-4-8-23-10-6-7-11(15(18)19)12(9-10)16(20)21/h6-7,9H,4-5,8H2,1-3H3
InChIKeyZKUGYHDFTQBZHV-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.72
Rot. Bonds7

About tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate

tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate (PubChem CID 157238965) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate
PubChem CID157238965
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Nametert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate
SMILESCC(C)(C)OC(=O)CCCSc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O6S/c1-14(2,3)22-13(17)5-4-8-23-10-6-7-11(15(18)19)12(9-10)16(20)21/h6-7,9H,4-5,8H2,1-3H3
InChIKeyZKUGYHDFTQBZHV-UHFFFAOYSA-N
XLogP3.72
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate 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 tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate?
The IUPAC name of tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate (CID 157238965) is tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate.
What is the SMILES notation for tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate?
The canonical SMILES for tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate is CC(C)(C)OC(=O)CCCSc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate?
The InChIKey is ZKUGYHDFTQBZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-14(2,3)22-13(17)5-4-8-23-10-6-7-11(15(18)19)12(9-10)16(20)21/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate?
tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate has a molecular weight of 342.37 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate is sourced from PubChem (CID 157238965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).