3-amino-4-methylthiolan-2-one

C5H9NOS — CID 55290586

IUPAC3-amino-4-methylthiolan-2-one
SMILESCC1CSC(=O)C1N
InChIInChI=1S/C5H9NOS/c1-3-2-8-5(7)4(3)6/h3-4H,2,6H2,1H3
InChIKeyBLBZQELNCNUMQX-UHFFFAOYSA-N
MW131.20 g/mol
LogP0.22
Rot. Bonds

About 3-amino-4-methylthiolan-2-one

3-amino-4-methylthiolan-2-one (PubChem CID 55290586) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is 3-amino-4-methylthiolan-2-one.

Molecular Properties

Compound Name3-amino-4-methylthiolan-2-one
PubChem CID55290586
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name3-amino-4-methylthiolan-2-one
SMILESCC1CSC(=O)C1N
InChIInChI=1S/C5H9NOS/c1-3-2-8-5(7)4(3)6/h3-4H,2,6H2,1H3
InChIKeyBLBZQELNCNUMQX-UHFFFAOYSA-N
XLogP0.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylthiolan-2-one?
The IUPAC name of 3-amino-4-methylthiolan-2-one (CID 55290586) is 3-amino-4-methylthiolan-2-one.
What is the SMILES notation for 3-amino-4-methylthiolan-2-one?
The canonical SMILES for 3-amino-4-methylthiolan-2-one is CC1CSC(=O)C1N.
What is the InChIKey of 3-amino-4-methylthiolan-2-one?
The InChIKey is BLBZQELNCNUMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c1-3-2-8-5(7)4(3)6/h3-4H,2,6H2,1H3.
What are the key properties of 3-amino-4-methylthiolan-2-one?
3-amino-4-methylthiolan-2-one has a molecular weight of 131.20 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylthiolan-2-one is sourced from PubChem (CID 55290586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).