methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate

C14H17NO4S — CID 10685286

IUPACmethyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1C(=O)OC(C)(C)C1Sc1ccccc1N
InChIInChI=1S/C14H17NO4S/c1-14(2)11(10(12(16)18-3)13(17)19-14)20-9-7-5-4-6-8(9)15/h4-7,10-11H,15H2,1-3H3
InChIKeyDZONVMYNCLHHKI-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.85
Rot. Bonds3

About methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate

methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate (PubChem CID 10685286) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate
PubChem CID10685286
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1C(=O)OC(C)(C)C1Sc1ccccc1N
InChIInChI=1S/C14H17NO4S/c1-14(2)11(10(12(16)18-3)13(17)19-14)20-9-7-5-4-6-8(9)15/h4-7,10-11H,15H2,1-3H3
InChIKeyDZONVMYNCLHHKI-UHFFFAOYSA-N
XLogP1.85
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(2-Aminophenyl)sulfanylmethyl]oxolane-2,5-dione
CID 134972621
Methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-methylbutanoate
CID 79391468
Methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-methylbutanoate
CID 79392122
4-(2-Aminophenylthio)-5-methyltetrahydrofuran-2-one
CID 580608
2-(5-Ethoxycarbonylpent-1-yl)thioaniline
CID 22010588
ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate
CID 59036047
Ethyl 2-(4-aminophenyl)sulfanyl-4-methylpentanoate
CID 72496697
Ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
3-(4-Aminophenyl)sulfanyl-4-propan-2-yloxolan-2-one
CID 163996769
Diethyl 2-[(2-aminophenyl)sulfanyl-thiophen-2-ylmethyl]propanedioate
CID 10339685
(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10520938
(2R,5R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanyl-2-methylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10594106

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate (CID 10685286) is methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate is COC(=O)C1C(=O)OC(C)(C)C1Sc1ccccc1N.
What is the InChIKey of methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The InChIKey is DZONVMYNCLHHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-14(2)11(10(12(16)18-3)13(17)19-14)20-9-7-5-4-6-8(9)15/h4-7,10-11H,15H2,1-3H3.
What are the key properties of methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate?
methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-aminophenyl)sulfanyl-5,5-dimethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 10685286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).