N-methoxy-2-methylthiolane-2-carboxamide

C7H13NO2S — CID 80980317

IUPACN-methoxy-2-methylthiolane-2-carboxamide
SMILESCONC(=O)C1(C)CCCS1
InChIInChI=1S/C7H13NO2S/c1-7(4-3-5-11-7)6(9)8-10-2/h3-5H2,1-2H3,(H,8,9)
InChIKeyZKNCCERQZAOJJZ-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.95
Rot. Bonds2

About N-methoxy-2-methylthiolane-2-carboxamide

N-methoxy-2-methylthiolane-2-carboxamide (PubChem CID 80980317) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is N-methoxy-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-methoxy-2-methylthiolane-2-carboxamide
PubChem CID80980317
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC NameN-methoxy-2-methylthiolane-2-carboxamide
SMILESCONC(=O)C1(C)CCCS1
InChIInChI=1S/C7H13NO2S/c1-7(4-3-5-11-7)6(9)8-10-2/h3-5H2,1-2H3,(H,8,9)
InChIKeyZKNCCERQZAOJJZ-UHFFFAOYSA-N
XLogP0.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-2-methylthiolane-2-carboxamide?
The IUPAC name of N-methoxy-2-methylthiolane-2-carboxamide (CID 80980317) is N-methoxy-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-methoxy-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-methoxy-2-methylthiolane-2-carboxamide is CONC(=O)C1(C)CCCS1.
What is the InChIKey of N-methoxy-2-methylthiolane-2-carboxamide?
The InChIKey is ZKNCCERQZAOJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-7(4-3-5-11-7)6(9)8-10-2/h3-5H2,1-2H3,(H,8,9).
What are the key properties of N-methoxy-2-methylthiolane-2-carboxamide?
N-methoxy-2-methylthiolane-2-carboxamide has a molecular weight of 175.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 80980317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).