3-(butylamino)thiane-3-carboxylic acid

C10H19NO2S — CID 114995990

IUPAC3-(butylamino)thiane-3-carboxylic acid
SMILESCCCCNC1(C(=O)O)CCCSC1
InChIInChI=1S/C10H19NO2S/c1-2-3-6-11-10(9(12)13)5-4-7-14-8-10/h11H,2-8H2,1H3,(H,12,13)
InChIKeyMZXLDQKTSMVTEO-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.73
Rot. Bonds5

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

3-(butylamino)thiane-3-carboxylic acid (PubChem CID 114995990) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 3-(butylamino)thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(butylamino)thiane-3-carboxylic acid
PubChem CID114995990
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name3-(butylamino)thiane-3-carboxylic acid
SMILESCCCCNC1(C(=O)O)CCCSC1
InChIInChI=1S/C10H19NO2S/c1-2-3-6-11-10(9(12)13)5-4-7-14-8-10/h11H,2-8H2,1H3,(H,12,13)
InChIKeyMZXLDQKTSMVTEO-UHFFFAOYSA-N
XLogP1.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(propylamino)thiane-3-carboxylic acid
CID 62872702
3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid
CID 114997889
methyl 3-(propylamino)thiane-3-carboxylate
CID 62873112
3-(propan-2-ylamino)thiane-3-carboxylic acid
CID 62871063
1-(propylamino)cycloheptane-1-carboxylic acid
CID 43754029
3-(2-aminoethylamino)thiolane-3-carboxylic acid
CID 82238943
3-(2-methoxyethylamino)thiolane-3-carboxylic acid
CID 61341762
3-(2-methylpentan-3-ylamino)thiane-3-carboxylic acid
CID 114997533
4-(3-aminopropylamino)thiane-4-carboxylic acid
CID 114999238
1-(3-ethoxypropylamino)cyclopentane-1-carboxylic acid
CID 71564982
3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid
CID 114995926
1-(hexylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 29006531

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)thiane-3-carboxylic acid?
The IUPAC name of 3-(butylamino)thiane-3-carboxylic acid (CID 114995990) is 3-(butylamino)thiane-3-carboxylic acid.
What is the SMILES notation for 3-(butylamino)thiane-3-carboxylic acid?
The canonical SMILES for 3-(butylamino)thiane-3-carboxylic acid is CCCCNC1(C(=O)O)CCCSC1.
What is the InChIKey of 3-(butylamino)thiane-3-carboxylic acid?
The InChIKey is MZXLDQKTSMVTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-2-3-6-11-10(9(12)13)5-4-7-14-8-10/h11H,2-8H2,1H3,(H,12,13).
What are the key properties of 3-(butylamino)thiane-3-carboxylic acid?
3-(butylamino)thiane-3-carboxylic acid has a molecular weight of 217.33 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)thiane-3-carboxylic acid is sourced from PubChem (CID 114995990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).