3-(propylamino)thiane-3-carboxylic acid

C9H17NO2S — CID 62872702

IUPAC3-(propylamino)thiane-3-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCSC1
InChIInChI=1S/C9H17NO2S/c1-2-5-10-9(8(11)12)4-3-6-13-7-9/h10H,2-7H2,1H3,(H,11,12)
InChIKeyGJJURKBLPBUTJW-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.34
Rot. Bonds4

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

3-(propylamino)thiane-3-carboxylic acid (PubChem CID 62872702) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-(propylamino)thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(propylamino)thiane-3-carboxylic acid
PubChem CID62872702
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-(propylamino)thiane-3-carboxylic acid
SMILESCCCNC1(C(=O)O)CCCSC1
InChIInChI=1S/C9H17NO2S/c1-2-5-10-9(8(11)12)4-3-6-13-7-9/h10H,2-7H2,1H3,(H,11,12)
InChIKeyGJJURKBLPBUTJW-UHFFFAOYSA-N
XLogP1.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(butylamino)thiane-3-carboxylic acid
CID 114995990
methyl 3-(propylamino)thiane-3-carboxylate
CID 62873112
1-(propylamino)cycloheptane-1-carboxylic acid
CID 43754029
3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid
CID 114997889
3-(propan-2-ylamino)thiane-3-carboxylic acid
CID 62871063
5,5-dimethyl-3-(propylamino)thiane-3-carboxylic acid
CID 79946338
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
3-(2-azidoethylamino)thiolane-3-carboxylic acid
CID 66190209
3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid
CID 114995926
3-[ethyl(propyl)amino]-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79636297

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)thiane-3-carboxylic acid?
The IUPAC name of 3-(propylamino)thiane-3-carboxylic acid (CID 62872702) is 3-(propylamino)thiane-3-carboxylic acid.
What is the SMILES notation for 3-(propylamino)thiane-3-carboxylic acid?
The canonical SMILES for 3-(propylamino)thiane-3-carboxylic acid is CCCNC1(C(=O)O)CCCSC1.
What is the InChIKey of 3-(propylamino)thiane-3-carboxylic acid?
The InChIKey is GJJURKBLPBUTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-2-5-10-9(8(11)12)4-3-6-13-7-9/h10H,2-7H2,1H3,(H,11,12).
What are the key properties of 3-(propylamino)thiane-3-carboxylic acid?
3-(propylamino)thiane-3-carboxylic acid has a molecular weight of 203.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)thiane-3-carboxylic acid is sourced from PubChem (CID 62872702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).