diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate

C15H21NO4S — CID 101356281

IUPACdiethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate
SMILESCCOC(=O)CC(Sc1cc(C)ccc1N)C(=O)OCC
InChIInChI=1S/C15H21NO4S/c1-4-19-14(17)9-13(15(18)20-5-2)21-12-8-10(3)6-7-11(12)16/h6-8,13H,4-5,9,16H2,1-3H3
InChIKeyKMGUOSKNONGZKZ-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.55
Rot. Bonds7

About diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate

diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate (PubChem CID 101356281) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate.

Molecular Properties

Compound Namediethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate
PubChem CID101356281
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namediethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate
SMILESCCOC(=O)CC(Sc1cc(C)ccc1N)C(=O)OCC
InChIInChI=1S/C15H21NO4S/c1-4-19-14(17)9-13(15(18)20-5-2)21-12-8-10(3)6-7-11(12)16/h6-8,13H,4-5,9,16H2,1-3H3
InChIKeyKMGUOSKNONGZKZ-UHFFFAOYSA-N
XLogP2.55
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate
CID 79511079
ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
CID 60730907
ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-fluoroacetate
CID 79367155
diethyl 2-[2,4,5-tris[(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]sulfanylbutanedioate
CID 70693283
2-(2-amino-5-methylphenyl)sulfanylacetamide
CID 79142056
ethyl 2-(2,5-dichlorophenyl)sulfanylpentanoate
CID 83038841
methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate
CID 113373527
ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
CID 79147797
ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
CID 43242907
ethyl 2-(2-amino-5-methylphenoxy)pentanoate
CID 83034439
2-(2-amino-5-methylphenyl)sulfanyl-N-ethylacetamide
CID 79142549
ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate
CID 86217931

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate?
The IUPAC name of diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate (CID 101356281) is diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate.
What is the SMILES notation for diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate?
The canonical SMILES for diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate is CCOC(=O)CC(Sc1cc(C)ccc1N)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate?
The InChIKey is KMGUOSKNONGZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-19-14(17)9-13(15(18)20-5-2)21-12-8-10(3)6-7-11(12)16/h6-8,13H,4-5,9,16H2,1-3H3.
What are the key properties of diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate?
diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate has a molecular weight of 311.40 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-amino-5-methylphenyl)sulfanylbutanedioate is sourced from PubChem (CID 101356281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).