1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one

C6H11NO3S2 — CID 117029974

IUPAC1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one
SMILESO=C1CCCS(=O)(=O)N1CCS
InChIInChI=1S/C6H11NO3S2/c8-6-2-1-5-12(9,10)7(6)3-4-11/h11H,1-5H2
InChIKeyXSIGHJPQPARFRY-UHFFFAOYSA-N
MW209.29 g/mol
LogP-0.13
Rot. Bonds2

About 1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one

1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one (PubChem CID 117029974) has the molecular formula C6H11NO3S2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one
PubChem CID117029974
Molecular FormulaC6H11NO3S2
Molecular Weight209.29 g/mol
Exact Mass209.02
IUPAC Name1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one
SMILESO=C1CCCS(=O)(=O)N1CCS
InChIInChI=1S/C6H11NO3S2/c8-6-2-1-5-12(9,10)7(6)3-4-11/h11H,1-5H2
InChIKeyXSIGHJPQPARFRY-UHFFFAOYSA-N
XLogP-0.13
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one?
The IUPAC name of 1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one (CID 117029974) is 1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one.
What is the SMILES notation for 1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one?
The canonical SMILES for 1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one is O=C1CCCS(=O)(=O)N1CCS.
What is the InChIKey of 1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one?
The InChIKey is XSIGHJPQPARFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S2/c8-6-2-1-5-12(9,10)7(6)3-4-11/h11H,1-5H2.
What are the key properties of 1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one?
1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one has a molecular weight of 209.29 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(2-sulfanylethyl)thiazinan-3-one is sourced from PubChem (CID 117029974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).