(2-oxothiolan-3-yl)azanium chloride

C4H8ClNOS — CID 10866546

IUPAC(2-oxothiolan-3-yl)azanium chloride
SMILES[Cl-].[NH3+]C1CCSC1=O
InChIInChI=1S/C4H7NOS.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H
InChIKeyZSEGSUBKDDEALH-UHFFFAOYSA-N
MW153.63 g/mol
LogP-3.74
Rot. Bonds

About (2-oxothiolan-3-yl)azanium chloride

(2-oxothiolan-3-yl)azanium chloride (PubChem CID 10866546) has the molecular formula C4H8ClNOS and a molecular weight of 153.63 g/mol. Its IUPAC name is (2-oxothiolan-3-yl)azanium chloride.

Molecular Properties

Compound Name(2-oxothiolan-3-yl)azanium chloride
PubChem CID10866546
Molecular FormulaC4H8ClNOS
Molecular Weight153.63 g/mol
Exact Mass153.00
IUPAC Name(2-oxothiolan-3-yl)azanium chloride
SMILES[Cl-].[NH3+]C1CCSC1=O
InChIInChI=1S/C4H7NOS.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H
InChIKeyZSEGSUBKDDEALH-UHFFFAOYSA-N
XLogP-3.74
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.63
LogP ≤ 5-3.74
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 chloride?
The IUPAC name of (2-oxothiolan-3-yl)azanium chloride (CID 10866546) is (2-oxothiolan-3-yl)azanium chloride.
What is the SMILES notation for (2-oxothiolan-3-yl)azanium chloride?
The canonical SMILES for (2-oxothiolan-3-yl)azanium chloride is [Cl-].[NH3+]C1CCSC1=O.
What is the InChIKey of (2-oxothiolan-3-yl)azanium chloride?
The InChIKey is ZSEGSUBKDDEALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS.ClH/c5-3-1-2-7-4(3)6;/h3H,1-2,5H2;1H.
What are the key properties of (2-oxothiolan-3-yl)azanium chloride?
(2-oxothiolan-3-yl)azanium chloride has a molecular weight of 153.63 g/mol, XLogP of -3.74, 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 chloride is sourced from PubChem (CID 10866546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).