tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate

C13H17NO5S — CID 116662494

IUPACtert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
SMILESCC(C)(C)OC(=O)CCS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO5S/c1-13(2,3)19-12(15)8-9-20(18)11-7-5-4-6-10(11)14(16)17/h4-7H,8-9H2,1-3H3
InChIKeyUHAZKDQLPMGJIE-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.43
Rot. Bonds5

About tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate

tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate (PubChem CID 116662494) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
PubChem CID116662494
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Nametert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
SMILESCC(C)(C)OC(=O)CCS(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO5S/c1-13(2,3)19-12(15)8-9-20(18)11-7-5-4-6-10(11)14(16)17/h4-7H,8-9H2,1-3H3
InChIKeyUHAZKDQLPMGJIE-UHFFFAOYSA-N
XLogP2.43
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 3-(2-methylphenyl)sulfinylpropanoate
CID 116662500
4-(2-nitrophenyl)sulfinylbutanoic acid
CID 61303159
tert-butyl N-(2-nitrophenyl)sulfinylcarbamate
CID 71368420
ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate
CID 175893805
benzyl 5-(2-nitrophenyl)sulfinylpentanoate
CID 45102548
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534
phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
tert-butyl 3-(3-methylphenyl)sulfinylpropanoate
CID 116662502
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate
CID 546506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate?
The IUPAC name of tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate (CID 116662494) is tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate.
What is the SMILES notation for tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate?
The canonical SMILES for tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate is CC(C)(C)OC(=O)CCS(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate?
The InChIKey is UHAZKDQLPMGJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-13(2,3)19-12(15)8-9-20(18)11-7-5-4-6-10(11)14(16)17/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate?
tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate has a molecular weight of 299.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate is sourced from PubChem (CID 116662494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).