N-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide

C8H14N2O3S — CID 112674418

IUPACN-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NOCC(N)=O)CCCS1
InChIInChI=1S/C8H14N2O3S/c1-8(3-2-4-14-8)7(12)10-13-5-6(9)11/h2-5H2,1H3,(H2,9,11)(H,10,12)
InChIKeySBMHHQQXQOIWFC-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.19
Rot. Bonds4

About N-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide

N-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide (PubChem CID 112674418) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is N-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide
PubChem CID112674418
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC NameN-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NOCC(N)=O)CCCS1
InChIInChI=1S/C8H14N2O3S/c1-8(3-2-4-14-8)7(12)10-13-5-6(9)11/h2-5H2,1H3,(H2,9,11)(H,10,12)
InChIKeySBMHHQQXQOIWFC-UHFFFAOYSA-N
XLogP-0.19
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide (CID 112674418) is N-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide is CC1(C(=O)NOCC(N)=O)CCCS1.
What is the InChIKey of N-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide?
The InChIKey is SBMHHQQXQOIWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-8(3-2-4-14-8)7(12)10-13-5-6(9)11/h2-5H2,1H3,(H2,9,11)(H,10,12).
What are the key properties of N-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide?
N-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide has a molecular weight of 218.28 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethoxy)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 112674418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).