3-(dipropylamino)thiane-3-carboxylic acid

C12H23NO2S — CID 114997522

IUPAC3-(dipropylamino)thiane-3-carboxylic acid
SMILESCCCN(CCC)C1(C(=O)O)CCCSC1
InChIInChI=1S/C12H23NO2S/c1-3-7-13(8-4-2)12(11(14)15)6-5-9-16-10-12/h3-10H2,1-2H3,(H,14,15)
InChIKeyDYSXRLJOTIHCNF-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.46
Rot. Bonds6

About 3-(dipropylamino)thiane-3-carboxylic acid

3-(dipropylamino)thiane-3-carboxylic acid (PubChem CID 114997522) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-(dipropylamino)thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(dipropylamino)thiane-3-carboxylic acid
PubChem CID114997522
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name3-(dipropylamino)thiane-3-carboxylic acid
SMILESCCCN(CCC)C1(C(=O)O)CCCSC1
InChIInChI=1S/C12H23NO2S/c1-3-7-13(8-4-2)12(11(14)15)6-5-9-16-10-12/h3-10H2,1-2H3,(H,14,15)
InChIKeyDYSXRLJOTIHCNF-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-[methyl(pentan-3-yl)amino]thiane-3-carboxylic acid
CID 114997529
3-[butyl(ethyl)amino]thiolane-3-carboxylic acid
CID 114993413
1-[2-(dimethylamino)ethyl-propylamino]cyclopentane-1-carboxylic acid
CID 114991786
3-[acetyl(propyl)amino]thiolane-3-carboxylic acid
CID 63704006
3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid
CID 114993414
1-[methyl(propyl)amino]cyclooctane-1-carboxylic acid
CID 82238465
3-(propylamino)thiane-3-carboxylic acid
CID 62872702
4-[butyl(ethyl)amino]thiane-4-carboxylic acid
CID 114993065
1-[acetyl(propyl)amino]cycloheptane-1-carboxylic acid
CID 63704010
1-(diethylamino)cycloheptane-1-carboxylic acid
CID 43803613
1-(diethylamino)cyclododecane-1-carboxylic acid
CID 43803612
3-(butylamino)thiane-3-carboxylic acid
CID 114995990

Frequently Asked Questions

What is the IUPAC name of 3-(dipropylamino)thiane-3-carboxylic acid?
The IUPAC name of 3-(dipropylamino)thiane-3-carboxylic acid (CID 114997522) is 3-(dipropylamino)thiane-3-carboxylic acid.
What is the SMILES notation for 3-(dipropylamino)thiane-3-carboxylic acid?
The canonical SMILES for 3-(dipropylamino)thiane-3-carboxylic acid is CCCN(CCC)C1(C(=O)O)CCCSC1.
What is the InChIKey of 3-(dipropylamino)thiane-3-carboxylic acid?
The InChIKey is DYSXRLJOTIHCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-7-13(8-4-2)12(11(14)15)6-5-9-16-10-12/h3-10H2,1-2H3,(H,14,15).
What are the key properties of 3-(dipropylamino)thiane-3-carboxylic acid?
3-(dipropylamino)thiane-3-carboxylic acid has a molecular weight of 245.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylamino)thiane-3-carboxylic acid is sourced from PubChem (CID 114997522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).