(2-oxothiolan-3-yl)azanium

C4H8NOS+ — CID 46398697

IUPAC(2-oxothiolan-3-yl)azanium
SMILES[NH3+]C1CCSC1=O
InChIInChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1
InChIKeyKIWQWJKWBHZMDT-UHFFFAOYSA-O
MW118.18 g/mol
LogP-0.74
Rot. Bonds

About (2-oxothiolan-3-yl)azanium

(2-oxothiolan-3-yl)azanium (PubChem CID 46398697) has the molecular formula C4H8NOS+ and a molecular weight of 118.18 g/mol. Its IUPAC name is (2-oxothiolan-3-yl)azanium.

Molecular Properties

Compound Name(2-oxothiolan-3-yl)azanium
PubChem CID46398697
Molecular FormulaC4H8NOS+
Molecular Weight118.18 g/mol
Exact Mass118.03
IUPAC Name(2-oxothiolan-3-yl)azanium
SMILES[NH3+]C1CCSC1=O
InChIInChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1
InChIKeyKIWQWJKWBHZMDT-UHFFFAOYSA-O
XLogP-0.74
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxothiolan-3-yl)azanium?
The IUPAC name of (2-oxothiolan-3-yl)azanium (CID 46398697) is (2-oxothiolan-3-yl)azanium.
What is the SMILES notation for (2-oxothiolan-3-yl)azanium?
The canonical SMILES for (2-oxothiolan-3-yl)azanium is [NH3+]C1CCSC1=O.
What is the InChIKey of (2-oxothiolan-3-yl)azanium?
The InChIKey is KIWQWJKWBHZMDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1.
What are the key properties of (2-oxothiolan-3-yl)azanium?
(2-oxothiolan-3-yl)azanium has a molecular weight of 118.18 g/mol, XLogP of -0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxothiolan-3-yl)azanium is sourced from PubChem (CID 46398697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).