3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid

C12H15NO4S — CID 63165985

IUPAC3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(NCc2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO4S/c14-11(15)12(6-7-18(16,17)9-12)13-8-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)
InChIKeyVARVMZJEQZMAPK-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.42
Rot. Bonds4

About 3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid

3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 63165985) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID63165985
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(NCc2ccccc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO4S/c14-11(15)12(6-7-18(16,17)9-12)13-8-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)
InChIKeyVARVMZJEQZMAPK-UHFFFAOYSA-N
XLogP0.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzylamino)cycloheptane-1-carboxylic acid
CID 60991600
1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid
CID 63166251
2-(benzylamino)-1,3-dihydroindene-2-carboxylic acid
CID 60992148
1-(benzylamino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752274
1-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114990344
1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride
CID 53422261
1-[(3-hydroxyphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81167827
3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid
CID 63166074
1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 67025452
3-formamido-1,1-dioxothiolane-3-carboxylic acid
CID 63689317
1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxamide
CID 63166290
ethyl 1-(benzylamino)cyclooctane-1-carboxylate
CID 63524439

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid (CID 63165985) is 3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1(NCc2ccccc2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is VARVMZJEQZMAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-11(15)12(6-7-18(16,17)9-12)13-8-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15).
What are the key properties of 3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid?
3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 63165985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).