methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate

C12H19NO2S — CID 79946522

IUPACmethyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate
SMILESC#CCNC1(C(=O)OC)CSCC(C)(C)C1
InChIInChI=1S/C12H19NO2S/c1-5-6-13-12(10(14)15-4)7-11(2,3)8-16-9-12/h1,13H,6-9H2,2-4H3
InChIKeyYFFSJGYFPVVODX-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.28
Rot. Bonds3

About methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate

methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate (PubChem CID 79946522) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate
PubChem CID79946522
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Namemethyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate
SMILESC#CCNC1(C(=O)OC)CSCC(C)(C)C1
InChIInChI=1S/C12H19NO2S/c1-5-6-13-12(10(14)15-4)7-11(2,3)8-16-9-12/h1,13H,6-9H2,2-4H3
InChIKeyYFFSJGYFPVVODX-UHFFFAOYSA-N
XLogP1.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate?
The IUPAC name of methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate (CID 79946522) is methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate.
What is the SMILES notation for methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate?
The canonical SMILES for methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate is C#CCNC1(C(=O)OC)CSCC(C)(C)C1.
What is the InChIKey of methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate?
The InChIKey is YFFSJGYFPVVODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-5-6-13-12(10(14)15-4)7-11(2,3)8-16-9-12/h1,13H,6-9H2,2-4H3.
What are the key properties of methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate?
methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate has a molecular weight of 241.36 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate is sourced from PubChem (CID 79946522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).