1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C14H25NO2S — CID 106984719

IUPAC1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC1SCCCC1N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C14H25NO2S/c1-10(2)14(13(16)17)6-7-15(9-14)12-5-4-8-18-11(12)3/h10-12H,4-9H2,1-3H3,(H,16,17)
InChIKeyZBWKYUUTSUJCDH-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.70
Rot. Bonds3

About 1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984719) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984719
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC1SCCCC1N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C14H25NO2S/c1-10(2)14(13(16)17)6-7-15(9-14)12-5-4-8-18-11(12)3/h10-12H,4-9H2,1-3H3,(H,16,17)
InChIKeyZBWKYUUTSUJCDH-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984719) is 1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC1SCCCC1N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ZBWKYUUTSUJCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-10(2)14(13(16)17)6-7-15(9-14)12-5-4-8-18-11(12)3/h10-12H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 271.43 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylthian-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).