4-amino-5-sulfanylpent-1-en-3-one

C5H9NOS — CID 18331998

IUPAC4-amino-5-sulfanylpent-1-en-3-one
SMILESC=CC(=O)C(N)CS
InChIInChI=1S/C5H9NOS/c1-2-5(7)4(6)3-8/h2,4,8H,1,3,6H2
InChIKeyLKHBHJPEQWJRNI-UHFFFAOYSA-N
MW131.20 g/mol
LogP-0.00
Rot. Bonds3

About 4-amino-5-sulfanylpent-1-en-3-one

4-amino-5-sulfanylpent-1-en-3-one (PubChem CID 18331998) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is 4-amino-5-sulfanylpent-1-en-3-one.

Molecular Properties

Compound Name4-amino-5-sulfanylpent-1-en-3-one
PubChem CID18331998
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name4-amino-5-sulfanylpent-1-en-3-one
SMILESC=CC(=O)C(N)CS
InChIInChI=1S/C5H9NOS/c1-2-5(7)4(6)3-8/h2,4,8H,1,3,6H2
InChIKeyLKHBHJPEQWJRNI-UHFFFAOYSA-N
XLogP-0.00
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-sulfanylpent-1-en-3-one?
The IUPAC name of 4-amino-5-sulfanylpent-1-en-3-one (CID 18331998) is 4-amino-5-sulfanylpent-1-en-3-one.
What is the SMILES notation for 4-amino-5-sulfanylpent-1-en-3-one?
The canonical SMILES for 4-amino-5-sulfanylpent-1-en-3-one is C=CC(=O)C(N)CS.
What is the InChIKey of 4-amino-5-sulfanylpent-1-en-3-one?
The InChIKey is LKHBHJPEQWJRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c1-2-5(7)4(6)3-8/h2,4,8H,1,3,6H2.
What are the key properties of 4-amino-5-sulfanylpent-1-en-3-one?
4-amino-5-sulfanylpent-1-en-3-one has a molecular weight of 131.20 g/mol, XLogP of -0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-sulfanylpent-1-en-3-one is sourced from PubChem (CID 18331998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).