methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate

C9H13NO4S — CID 63166569

IUPACmethyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate
SMILESC#CCNC1(C(=O)OC)CCS(=O)(=O)C1
InChIInChI=1S/C9H13NO4S/c1-3-5-10-9(8(11)14-2)4-6-15(12,13)7-9/h1,10H,4-7H2,2H3
InChIKeyVAWKTOJEKWRHSF-UHFFFAOYSA-N
MW231.27 g/mol
LogP-1.06
Rot. Bonds3

About methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate

methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate (PubChem CID 63166569) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate
PubChem CID63166569
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Namemethyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate
SMILESC#CCNC1(C(=O)OC)CCS(=O)(=O)C1
InChIInChI=1S/C9H13NO4S/c1-3-5-10-9(8(11)14-2)4-6-15(12,13)7-9/h1,10H,4-7H2,2H3
InChIKeyVAWKTOJEKWRHSF-UHFFFAOYSA-N
XLogP-1.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate?
The IUPAC name of methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate (CID 63166569) is methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate is C#CCNC1(C(=O)OC)CCS(=O)(=O)C1.
What is the InChIKey of methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate?
The InChIKey is VAWKTOJEKWRHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-3-5-10-9(8(11)14-2)4-6-15(12,13)7-9/h1,10H,4-7H2,2H3.
What are the key properties of methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate?
methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate has a molecular weight of 231.27 g/mol, XLogP of -1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate is sourced from PubChem (CID 63166569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).