4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid

C10H18N2O3S2 — CID 61199958

IUPAC4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)N1CCSCC1)C(=O)O
InChIInChI=1S/C10H18N2O3S2/c1-16-5-2-8(9(13)14)11-10(15)12-3-6-17-7-4-12/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyHAGINJVXENXLLN-UHFFFAOYSA-N
MW278.40 g/mol
LogP0.95
Rot. Bonds5

About 4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid

4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid (PubChem CID 61199958) has the molecular formula C10H18N2O3S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid
PubChem CID61199958
Molecular FormulaC10H18N2O3S2
Molecular Weight278.40 g/mol
Exact Mass278.08
IUPAC Name4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)N1CCSCC1)C(=O)O
InChIInChI=1S/C10H18N2O3S2/c1-16-5-2-8(9(13)14)11-10(15)12-3-6-17-7-4-12/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyHAGINJVXENXLLN-UHFFFAOYSA-N
XLogP0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid (CID 61199958) is 4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid is CSCCC(NC(=O)N1CCSCC1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid?
The InChIKey is HAGINJVXENXLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S2/c1-16-5-2-8(9(13)14)11-10(15)12-3-6-17-7-4-12/h8H,2-7H2,1H3,(H,11,15)(H,13,14).
What are the key properties of 4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid?
4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid has a molecular weight of 278.40 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(thiomorpholine-4-carbonylamino)butanoic acid is sourced from PubChem (CID 61199958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).