(E)-4-aminobut-2-enethioic S-acid

C4H7NOS — CID 139537868

IUPAC(E)-4-aminobut-2-enethioic S-acid
SMILESNC/C=C/C(=O)S
InChIInChI=1S/C4H7NOS/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)/b2-1+
InChIKeyWKWJHYZELGCSFJ-OWOJBTEDSA-N
MW117.17 g/mol
LogP-0.04
Rot. Bonds2

About (E)-4-aminobut-2-enethioic S-acid

(E)-4-aminobut-2-enethioic S-acid (PubChem CID 139537868) has the molecular formula C4H7NOS and a molecular weight of 117.17 g/mol. Its IUPAC name is (E)-4-aminobut-2-enethioic S-acid.

Molecular Properties

Compound Name(E)-4-aminobut-2-enethioic S-acid
PubChem CID139537868
Molecular FormulaC4H7NOS
Molecular Weight117.17 g/mol
Exact Mass117.02
IUPAC Name(E)-4-aminobut-2-enethioic S-acid
SMILESNC/C=C/C(=O)S
InChIInChI=1S/C4H7NOS/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)/b2-1+
InChIKeyWKWJHYZELGCSFJ-OWOJBTEDSA-N
XLogP-0.04
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-aminobut-2-enethioic S-acid?
The IUPAC name of (E)-4-aminobut-2-enethioic S-acid (CID 139537868) is (E)-4-aminobut-2-enethioic S-acid.
What is the SMILES notation for (E)-4-aminobut-2-enethioic S-acid?
The canonical SMILES for (E)-4-aminobut-2-enethioic S-acid is NC/C=C/C(=O)S.
What is the InChIKey of (E)-4-aminobut-2-enethioic S-acid?
The InChIKey is WKWJHYZELGCSFJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H7NOS/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)/b2-1+.
What are the key properties of (E)-4-aminobut-2-enethioic S-acid?
(E)-4-aminobut-2-enethioic S-acid has a molecular weight of 117.17 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-aminobut-2-enethioic S-acid is sourced from PubChem (CID 139537868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).