5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid

C9H13NO5S — CID 87962102

IUPAC5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid
SMILESCCSCC(N)(C(=O)O)C(=O)C=CC(=O)O
InChIInChI=1S/C9H13NO5S/c1-2-16-5-9(10,8(14)15)6(11)3-4-7(12)13/h3-4H,2,5,10H2,1H3,(H,12,13)(H,14,15)
InChIKeyFCDGQVNRYKTNCT-UHFFFAOYSA-N
MW247.27 g/mol
LogP-0.27
Rot. Bonds7

About 5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid

5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid (PubChem CID 87962102) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid.

Molecular Properties

Compound Name5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid
PubChem CID87962102
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid
SMILESCCSCC(N)(C(=O)O)C(=O)C=CC(=O)O
InChIInChI=1S/C9H13NO5S/c1-2-16-5-9(10,8(14)15)6(11)3-4-7(12)13/h3-4H,2,5,10H2,1H3,(H,12,13)(H,14,15)
InChIKeyFCDGQVNRYKTNCT-UHFFFAOYSA-N
XLogP-0.27
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-5-(butylsulfanylmethyl)-4-oxohex-2-enedioic acid
CID 91068662
(E)-but-2-enedioic acid;ethanamine
CID 173189224
(E)-but-2-enedioic acid;4-propylheptan-4-amine
CID 162334092
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
(Z)-but-2-enedioic acid;ethanesulfonamide
CID 174568618
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734
but-2-enedioic acid;undecane
CID 157202832
bis(butan-1-amine);(E)-but-2-enedioic acid
CID 173276873
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 21315665

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid?
The IUPAC name of 5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid (CID 87962102) is 5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid.
What is the SMILES notation for 5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid?
The canonical SMILES for 5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid is CCSCC(N)(C(=O)O)C(=O)C=CC(=O)O.
What is the InChIKey of 5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid?
The InChIKey is FCDGQVNRYKTNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-2-16-5-9(10,8(14)15)6(11)3-4-7(12)13/h3-4H,2,5,10H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid?
5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid has a molecular weight of 247.27 g/mol, XLogP of -0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(ethylsulfanylmethyl)-4-oxohex-2-enedioic acid is sourced from PubChem (CID 87962102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).