3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid

C12H23NO2S — CID 114997533

IUPAC3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid
SMILESCCC(NC1(C(=O)O)CCCSC1)C(C)C
InChIInChI=1S/C12H23NO2S/c1-4-10(9(2)3)13-12(11(14)15)6-5-7-16-8-12/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyJIKKYBDCRJQBIK-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.36
Rot. Bonds5

About 3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid

3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid (PubChem CID 114997533) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid
PubChem CID114997533
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid
SMILESCCC(NC1(C(=O)O)CCCSC1)C(C)C
InChIInChI=1S/C12H23NO2S/c1-4-10(9(2)3)13-12(11(14)15)6-5-7-16-8-12/h9-10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyJIKKYBDCRJQBIK-UHFFFAOYSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(propan-2-ylamino)thiane-3-carboxylic acid
CID 62871063
3-(propylamino)thiane-3-carboxylic acid
CID 62872702
3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid
CID 114997889
3-(butylamino)thiane-3-carboxylic acid
CID 114995990
1-(butan-2-ylamino)cyclohexane-1-carboxylic acid
CID 61024667
1-(butan-2-ylamino)cycloheptane-1-carboxylic acid
CID 61024147
1-(butan-2-ylamino)cyclododecane-1-carboxylic acid
CID 61024396
3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid
CID 114995926
[3-(propan-2-ylamino)thian-3-yl]methanol
CID 62872201
3-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid
CID 114997529
3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid
CID 115000658
3-butan-2-ylsulfanylthiolane-3-carboxylic acid
CID 82238790

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid?
The IUPAC name of 3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid (CID 114997533) is 3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid.
What is the SMILES notation for 3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid?
The canonical SMILES for 3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid is CCC(NC1(C(=O)O)CCCSC1)C(C)C.
What is the InChIKey of 3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid?
The InChIKey is JIKKYBDCRJQBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-10(9(2)3)13-12(11(14)15)6-5-7-16-8-12/h9-10,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid?
3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid has a molecular weight of 245.39 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid is sourced from PubChem (CID 114997533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).