[(3S)-2-oxothiolan-3-yl]azanium

C4H8NOS+ — CID 7057930

IUPAC[(3S)-2-oxothiolan-3-yl]azanium
SMILES[NH3+][C@H]1CCSC1=O
InChIInChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1
InChIKeyKIWQWJKWBHZMDT-VKHMYHEASA-O
MW118.18 g/mol
LogP-0.74
Rot. Bonds

About [(3S)-2-oxothiolan-3-yl]azanium

[(3S)-2-oxothiolan-3-yl]azanium (PubChem CID 7057930) has the molecular formula C4H8NOS+ and a molecular weight of 118.18 g/mol. Its IUPAC name is [(3S)-2-oxothiolan-3-yl]azanium.

Molecular Properties

Compound Name[(3S)-2-oxothiolan-3-yl]azanium
PubChem CID7057930
Molecular FormulaC4H8NOS+
Molecular Weight118.18 g/mol
Exact Mass118.03
IUPAC Name[(3S)-2-oxothiolan-3-yl]azanium
SMILES[NH3+][C@H]1CCSC1=O
InChIInChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1
InChIKeyKIWQWJKWBHZMDT-VKHMYHEASA-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 [(3S)-2-oxothiolan-3-yl]azanium?
The IUPAC name of [(3S)-2-oxothiolan-3-yl]azanium (CID 7057930) is [(3S)-2-oxothiolan-3-yl]azanium.
What is the SMILES notation for [(3S)-2-oxothiolan-3-yl]azanium?
The canonical SMILES for [(3S)-2-oxothiolan-3-yl]azanium is [NH3+][C@H]1CCSC1=O.
What is the InChIKey of [(3S)-2-oxothiolan-3-yl]azanium?
The InChIKey is KIWQWJKWBHZMDT-VKHMYHEASA-O. The full InChI is InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1.
What are the key properties of [(3S)-2-oxothiolan-3-yl]azanium?
[(3S)-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 [(3S)-2-oxothiolan-3-yl]azanium is sourced from PubChem (CID 7057930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).