1-methylidene-1-oxothiolan-3-amine

C5H11NOS — CID 58127120

IUPAC1-methylidene-1-oxothiolan-3-amine
SMILESC=S1(=O)CCC(N)C1
InChIInChI=1S/C5H11NOS/c1-8(7)3-2-5(6)4-8/h5H,1-4,6H2
InChIKeyQJXWKJDRUIOSLM-UHFFFAOYSA-N
MW133.22 g/mol
LogP-0.57
Rot. Bonds

About 1-methylidene-1-oxothiolan-3-amine

1-methylidene-1-oxothiolan-3-amine (PubChem CID 58127120) has the molecular formula C5H11NOS and a molecular weight of 133.22 g/mol. Its IUPAC name is 1-methylidene-1-oxothiolan-3-amine.

Molecular Properties

Compound Name1-methylidene-1-oxothiolan-3-amine
PubChem CID58127120
Molecular FormulaC5H11NOS
Molecular Weight133.22 g/mol
Exact Mass133.06
IUPAC Name1-methylidene-1-oxothiolan-3-amine
SMILESC=S1(=O)CCC(N)C1
InChIInChI=1S/C5H11NOS/c1-8(7)3-2-5(6)4-8/h5H,1-4,6H2
InChIKeyQJXWKJDRUIOSLM-UHFFFAOYSA-N
XLogP-0.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylidene-1-oxothiolan-3-amine?
The IUPAC name of 1-methylidene-1-oxothiolan-3-amine (CID 58127120) is 1-methylidene-1-oxothiolan-3-amine.
What is the SMILES notation for 1-methylidene-1-oxothiolan-3-amine?
The canonical SMILES for 1-methylidene-1-oxothiolan-3-amine is C=S1(=O)CCC(N)C1.
What is the InChIKey of 1-methylidene-1-oxothiolan-3-amine?
The InChIKey is QJXWKJDRUIOSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS/c1-8(7)3-2-5(6)4-8/h5H,1-4,6H2.
What are the key properties of 1-methylidene-1-oxothiolan-3-amine?
1-methylidene-1-oxothiolan-3-amine has a molecular weight of 133.22 g/mol, XLogP of -0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-1-oxothiolan-3-amine is sourced from PubChem (CID 58127120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).