4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid

C6H13NO3S — CID 131211785

IUPAC4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid
SMILESCS(C)(=O)=NCCCC(=O)O
InChIInChI=1S/C6H13NO3S/c1-11(2,10)7-5-3-4-6(8)9/h3-5H2,1-2H3,(H,8,9)
InChIKeyRPAAHOIHXRHZLI-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.58
Rot. Bonds4

About 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid

4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid (PubChem CID 131211785) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid.

Molecular Properties

Compound Name4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid
PubChem CID131211785
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid
SMILESCS(C)(=O)=NCCCC(=O)O
InChIInChI=1S/C6H13NO3S/c1-11(2,10)7-5-3-4-6(8)9/h3-5H2,1-2H3,(H,8,9)
InChIKeyRPAAHOIHXRHZLI-UHFFFAOYSA-N
XLogP0.58
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[Bis(methylsulfonyl)amino]butanoic acid;hydrochloride
CID 87416420
4-[Bis(methylsulfonyl)amino]butanoic acid
CID 87416421
4-(Methanesulfinamido)butanoic acid
CID 131207591

Frequently Asked Questions

What is the IUPAC name of 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid?
The IUPAC name of 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid (CID 131211785) is 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid.
What is the SMILES notation for 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid?
The canonical SMILES for 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid is CS(C)(=O)=NCCCC(=O)O.
What is the InChIKey of 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid?
The InChIKey is RPAAHOIHXRHZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-11(2,10)7-5-3-4-6(8)9/h3-5H2,1-2H3,(H,8,9).
What are the key properties of 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid?
4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid has a molecular weight of 179.24 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]butanoic acid is sourced from PubChem (CID 131211785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).