4-[butyl(ethyl)amino]thiane-4-carboxylic acid

C12H23NO2S — CID 114993065

IUPAC4-[butyl(ethyl)amino]thiane-4-carboxylic acid
SMILESCCCCN(CC)C1(C(=O)O)CCSCC1
InChIInChI=1S/C12H23NO2S/c1-3-5-8-13(4-2)12(11(14)15)6-9-16-10-7-12/h3-10H2,1-2H3,(H,14,15)
InChIKeyDJDQNSSCKHVFBC-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.46
Rot. Bonds6

About 4-[butyl(ethyl)amino]thiane-4-carboxylic acid

4-[butyl(ethyl)amino]thiane-4-carboxylic acid (PubChem CID 114993065) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 4-[butyl(ethyl)amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[butyl(ethyl)amino]thiane-4-carboxylic acid
PubChem CID114993065
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name4-[butyl(ethyl)amino]thiane-4-carboxylic acid
SMILESCCCCN(CC)C1(C(=O)O)CCSCC1
InChIInChI=1S/C12H23NO2S/c1-3-5-8-13(4-2)12(11(14)15)6-9-16-10-7-12/h3-10H2,1-2H3,(H,14,15)
InChIKeyDJDQNSSCKHVFBC-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

Analyze 4-[butyl(ethyl)amino]thiane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[butyl(ethyl)amino]thiolane-3-carboxylic acid
CID 114993413
1-[butyl(ethyl)amino]cycloheptane-1-carboxylic acid
CID 114991397
3-[ethyl(2-methylpropyl)amino]thiolane-3-carboxylic acid
CID 114993414
1-(diethylamino)cycloheptane-1-carboxylic acid
CID 43803613
1-(diethylamino)cyclododecane-1-carboxylic acid
CID 43803612
3-[acetyl(propyl)amino]thiolane-3-carboxylic acid
CID 63704006
4-[acetyl(methyl)amino]thiane-4-carboxylic acid
CID 63702186
3-(dipropylamino)thiane-3-carboxylic acid
CID 114997522
1-[ethyl(2-methoxyethyl)amino]cyclohexane-1-carboxylic acid
CID 114996679
3-[butan-2-yl(ethyl)amino]thiolane-3-carboxylic acid
CID 114993416
1-(diethylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 43803655
1-[butyl(ethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62097468

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[butyl(ethyl)amino]thiane-4-carboxylic acid (CID 114993065) is 4-[butyl(ethyl)amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[butyl(ethyl)amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[butyl(ethyl)amino]thiane-4-carboxylic acid is CCCCN(CC)C1(C(=O)O)CCSCC1.
What is the InChIKey of 4-[butyl(ethyl)amino]thiane-4-carboxylic acid?
The InChIKey is DJDQNSSCKHVFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-5-8-13(4-2)12(11(14)15)6-9-16-10-7-12/h3-10H2,1-2H3,(H,14,15).
What are the key properties of 4-[butyl(ethyl)amino]thiane-4-carboxylic acid?
4-[butyl(ethyl)amino]thiane-4-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 4-[butyl(ethyl)amino]thiane-4-carboxylic acid is sourced from PubChem (CID 114993065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).