4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid

C12H20N2O2S — CID 82906395

IUPAC4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid
SMILESCC(C)(C#N)CCCN1CCSCC1C(=O)O
InChIInChI=1S/C12H20N2O2S/c1-12(2,9-13)4-3-5-14-6-7-17-8-10(14)11(15)16/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyAPVAWEIBXRIOFZ-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.82
Rot. Bonds5

About 4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid

4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid (PubChem CID 82906395) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid
PubChem CID82906395
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid
SMILESCC(C)(C#N)CCCN1CCSCC1C(=O)O
InChIInChI=1S/C12H20N2O2S/c1-12(2,9-13)4-3-5-14-6-7-17-8-10(14)11(15)16/h10H,3-8H2,1-2H3,(H,15,16)
InChIKeyAPVAWEIBXRIOFZ-UHFFFAOYSA-N
XLogP1.82
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid (CID 82906395) is 4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid is CC(C)(C#N)CCCN1CCSCC1C(=O)O.
What is the InChIKey of 4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid?
The InChIKey is APVAWEIBXRIOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,9-13)4-3-5-14-6-7-17-8-10(14)11(15)16/h10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid?
4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid has a molecular weight of 256.37 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-4-methylpentyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).