3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid

C12H23NO2S — CID 114997529

IUPAC3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid
SMILESCCC(CC)N(C)C1(C(=O)O)CCCSC1
InChIInChI=1S/C12H23NO2S/c1-4-10(5-2)13(3)12(11(14)15)7-6-8-16-9-12/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyUQYHXZIYHKLYJC-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.46
Rot. Bonds5

About 3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid

3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid (PubChem CID 114997529) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid
PubChem CID114997529
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid
SMILESCCC(CC)N(C)C1(C(=O)O)CCCSC1
InChIInChI=1S/C12H23NO2S/c1-4-10(5-2)13(3)12(11(14)15)7-6-8-16-9-12/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyUQYHXZIYHKLYJC-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dipropylamino)thiane-3-carboxylic acid
CID 114997522
3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid
CID 114993416
4-methyl-1-[methyl(pentan-3-yl)amino]cyclohexane-1-carboxylic acid
CID 114991451
1-[butan-2-yl(methyl)amino]cyclopentane-1-carboxylic acid
CID 82238455
3-[1-cyclopropylethyl(methyl)amino]thiolane-3-carboxylic acid
CID 82238546
3-butan-2-ylsulfanylthiolane-3-carboxylic acid
CID 82238790
3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid
CID 114993414
3-[cyclopentyl(methyl)amino]thiolane-3-carboxylic acid
CID 82236422
3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid
CID 114997533
3-[acetyl(propyl)amino]thiolane-3-carboxylic acid
CID 63704006
3-[butyl(ethyl)amino]thiolane-3-carboxylic acid
CID 114993413
1-[methyl(propan-2-yl)amino]cyclooctane-1-carboxylic acid
CID 82236388

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid?
The IUPAC name of 3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid (CID 114997529) is 3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid.
What is the SMILES notation for 3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid?
The canonical SMILES for 3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid is CCC(CC)N(C)C1(C(=O)O)CCCSC1.
What is the InChIKey of 3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid?
The InChIKey is UQYHXZIYHKLYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-10(5-2)13(3)12(11(14)15)7-6-8-16-9-12/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid?
3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid has a molecular weight of 245.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid is sourced from PubChem (CID 114997529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).