(2-oxo-1,3-thiazinan-3-yl) acetate

C6H9NO3S — CID 122591663

IUPAC(2-oxo-1,3-thiazinan-3-yl) acetate
SMILESCC(=O)ON1CCCSC1=O
InChIInChI=1S/C6H9NO3S/c1-5(8)10-7-3-2-4-11-6(7)9/h2-4H2,1H3
InChIKeyCHHAEBDVSJCKFW-UHFFFAOYSA-N
MW175.21 g/mol
LogP1.02
Rot. Bonds1

About (2-oxo-1,3-thiazinan-3-yl) acetate

(2-oxo-1,3-thiazinan-3-yl) acetate (PubChem CID 122591663) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is (2-oxo-1,3-thiazinan-3-yl) acetate.

Molecular Properties

Compound Name(2-oxo-1,3-thiazinan-3-yl) acetate
PubChem CID122591663
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name(2-oxo-1,3-thiazinan-3-yl) acetate
SMILESCC(=O)ON1CCCSC1=O
InChIInChI=1S/C6H9NO3S/c1-5(8)10-7-3-2-4-11-6(7)9/h2-4H2,1H3
InChIKeyCHHAEBDVSJCKFW-UHFFFAOYSA-N
XLogP1.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-oxo-1,3-thiazinan-3-yl) acetate?
The IUPAC name of (2-oxo-1,3-thiazinan-3-yl) acetate (CID 122591663) is (2-oxo-1,3-thiazinan-3-yl) acetate.
What is the SMILES notation for (2-oxo-1,3-thiazinan-3-yl) acetate?
The canonical SMILES for (2-oxo-1,3-thiazinan-3-yl) acetate is CC(=O)ON1CCCSC1=O.
What is the InChIKey of (2-oxo-1,3-thiazinan-3-yl) acetate?
The InChIKey is CHHAEBDVSJCKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-5(8)10-7-3-2-4-11-6(7)9/h2-4H2,1H3.
What are the key properties of (2-oxo-1,3-thiazinan-3-yl) acetate?
(2-oxo-1,3-thiazinan-3-yl) acetate has a molecular weight of 175.21 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-thiazinan-3-yl) acetate is sourced from PubChem (CID 122591663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).