3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid

C10H17NO2S — CID 114995926

IUPAC3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid
SMILESCC1CC1NC1(C(=O)O)CCCSC1
InChIInChI=1S/C10H17NO2S/c1-7-5-8(7)11-10(9(12)13)3-2-4-14-6-10/h7-8,11H,2-6H2,1H3,(H,12,13)
InChIKeyDVLLTELNCXJTGY-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.33
Rot. Bonds3

About 3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid

3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid (PubChem CID 114995926) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid
PubChem CID114995926
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid
SMILESCC1CC1NC1(C(=O)O)CCCSC1
InChIInChI=1S/C10H17NO2S/c1-7-5-8(7)11-10(9(12)13)3-2-4-14-6-10/h7-8,11H,2-6H2,1H3,(H,12,13)
InChIKeyDVLLTELNCXJTGY-UHFFFAOYSA-N
XLogP1.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid?
The IUPAC name of 3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid (CID 114995926) is 3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid?
The canonical SMILES for 3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid is CC1CC1NC1(C(=O)O)CCCSC1.
What is the InChIKey of 3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid?
The InChIKey is DVLLTELNCXJTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-7-5-8(7)11-10(9(12)13)3-2-4-14-6-10/h7-8,11H,2-6H2,1H3,(H,12,13).
What are the key properties of 3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid?
3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid has a molecular weight of 215.32 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylcyclopropyl)amino]thiane-3-carboxylic acid is sourced from PubChem (CID 114995926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).