methyl 3-imino-4-methylthiolane-2-carboxylate

C7H11NO2S — CID 57177396

IUPACmethyl 3-imino-4-methylthiolane-2-carboxylate
SMILES[H]/N=C1\C(C)CSC1C(=O)OC
InChIInChI=1S/C7H11NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h4,6,8H,3H2,1-2H3/b8-5+
InChIKeyOBMMABCCNOUUQS-VMPITWQZSA-N
MW173.24 g/mol
LogP0.93
Rot. Bonds1

About methyl 3-imino-4-methylthiolane-2-carboxylate

methyl 3-imino-4-methylthiolane-2-carboxylate (PubChem CID 57177396) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is methyl 3-imino-4-methylthiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-imino-4-methylthiolane-2-carboxylate
PubChem CID57177396
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Namemethyl 3-imino-4-methylthiolane-2-carboxylate
SMILES[H]/N=C1\C(C)CSC1C(=O)OC
InChIInChI=1S/C7H11NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h4,6,8H,3H2,1-2H3/b8-5+
InChIKeyOBMMABCCNOUUQS-VMPITWQZSA-N
XLogP0.93
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-imino-4-methylthiolane-2-carboxylate?
The IUPAC name of methyl 3-imino-4-methylthiolane-2-carboxylate (CID 57177396) is methyl 3-imino-4-methylthiolane-2-carboxylate.
What is the SMILES notation for methyl 3-imino-4-methylthiolane-2-carboxylate?
The canonical SMILES for methyl 3-imino-4-methylthiolane-2-carboxylate is [H]/N=C1\C(C)CSC1C(=O)OC.
What is the InChIKey of methyl 3-imino-4-methylthiolane-2-carboxylate?
The InChIKey is OBMMABCCNOUUQS-VMPITWQZSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h4,6,8H,3H2,1-2H3/b8-5+.
What are the key properties of methyl 3-imino-4-methylthiolane-2-carboxylate?
methyl 3-imino-4-methylthiolane-2-carboxylate has a molecular weight of 173.24 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imino-4-methylthiolane-2-carboxylate is sourced from PubChem (CID 57177396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).