methyl 2-methyl-3-(propylamino)thiane-3-carboxylate

C11H21NO2S — CID 79951747

IUPACmethyl 2-methyl-3-(propylamino)thiane-3-carboxylate
SMILESCCCNC1(C(=O)OC)CCCSC1C
InChIInChI=1S/C11H21NO2S/c1-4-7-12-11(10(13)14-3)6-5-8-15-9(11)2/h9,12H,4-8H2,1-3H3
InChIKeyMMQAPAZFLOOXCQ-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.81
Rot. Bonds4

About methyl 2-methyl-3-(propylamino)thiane-3-carboxylate

methyl 2-methyl-3-(propylamino)thiane-3-carboxylate (PubChem CID 79951747) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is methyl 2-methyl-3-(propylamino)thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(propylamino)thiane-3-carboxylate
PubChem CID79951747
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namemethyl 2-methyl-3-(propylamino)thiane-3-carboxylate
SMILESCCCNC1(C(=O)OC)CCCSC1C
InChIInChI=1S/C11H21NO2S/c1-4-7-12-11(10(13)14-3)6-5-8-15-9(11)2/h9,12H,4-8H2,1-3H3
InChIKeyMMQAPAZFLOOXCQ-UHFFFAOYSA-N
XLogP1.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(propylamino)thiane-3-carboxylate?
The IUPAC name of methyl 2-methyl-3-(propylamino)thiane-3-carboxylate (CID 79951747) is methyl 2-methyl-3-(propylamino)thiane-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-3-(propylamino)thiane-3-carboxylate?
The canonical SMILES for methyl 2-methyl-3-(propylamino)thiane-3-carboxylate is CCCNC1(C(=O)OC)CCCSC1C.
What is the InChIKey of methyl 2-methyl-3-(propylamino)thiane-3-carboxylate?
The InChIKey is MMQAPAZFLOOXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-4-7-12-11(10(13)14-3)6-5-8-15-9(11)2/h9,12H,4-8H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(propylamino)thiane-3-carboxylate?
methyl 2-methyl-3-(propylamino)thiane-3-carboxylate has a molecular weight of 231.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(propylamino)thiane-3-carboxylate is sourced from PubChem (CID 79951747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).