methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate

C11H19NO2S — CID 115103266

IUPACmethyl 2-(thian-2-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C2CCCCS2)CCCN1
InChIInChI=1S/C11H19NO2S/c1-14-10(13)11(6-4-7-12-11)9-5-2-3-8-15-9/h9,12H,2-8H2,1H3
InChIKeyAYJLSUFNVRVXFQ-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.57
Rot. Bonds2

About methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate

methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate (PubChem CID 115103266) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(thian-2-yl)pyrrolidine-2-carboxylate
PubChem CID115103266
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Namemethyl 2-(thian-2-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C2CCCCS2)CCCN1
InChIInChI=1S/C11H19NO2S/c1-14-10(13)11(6-4-7-12-11)9-5-2-3-8-15-9/h9,12H,2-8H2,1H3
InChIKeyAYJLSUFNVRVXFQ-UHFFFAOYSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate (CID 115103266) is methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate is COC(=O)C1(C2CCCCS2)CCCN1.
What is the InChIKey of methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is AYJLSUFNVRVXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-14-10(13)11(6-4-7-12-11)9-5-2-3-8-15-9/h9,12H,2-8H2,1H3.
What are the key properties of methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate?
methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 229.34 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 115103266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).