5-methyl-4-sulfanylidene-1,3-thiazinan-2-one

C5H7NOS2 — CID 130009696

IUPAC5-methyl-4-sulfanylidene-1,3-thiazinan-2-one
SMILESCC1CSC(=O)NC1=S
InChIInChI=1S/C5H7NOS2/c1-3-2-9-5(7)6-4(3)8/h3H,2H2,1H3,(H,6,7,8)
InChIKeyDGZKCFVJLFHALA-UHFFFAOYSA-N
MW161.25 g/mol
LogP1.41
Rot. Bonds

About 5-methyl-4-sulfanylidene-1,3-thiazinan-2-one

5-methyl-4-sulfanylidene-1,3-thiazinan-2-one (PubChem CID 130009696) has the molecular formula C5H7NOS2 and a molecular weight of 161.25 g/mol. Its IUPAC name is 5-methyl-4-sulfanylidene-1,3-thiazinan-2-one.

Molecular Properties

Compound Name5-methyl-4-sulfanylidene-1,3-thiazinan-2-one
PubChem CID130009696
Molecular FormulaC5H7NOS2
Molecular Weight161.25 g/mol
Exact Mass161.00
IUPAC Name5-methyl-4-sulfanylidene-1,3-thiazinan-2-one
SMILESCC1CSC(=O)NC1=S
InChIInChI=1S/C5H7NOS2/c1-3-2-9-5(7)6-4(3)8/h3H,2H2,1H3,(H,6,7,8)
InChIKeyDGZKCFVJLFHALA-UHFFFAOYSA-N
XLogP1.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-sulfanylidene-1,3-thiazinan-2-one?
The IUPAC name of 5-methyl-4-sulfanylidene-1,3-thiazinan-2-one (CID 130009696) is 5-methyl-4-sulfanylidene-1,3-thiazinan-2-one.
What is the SMILES notation for 5-methyl-4-sulfanylidene-1,3-thiazinan-2-one?
The canonical SMILES for 5-methyl-4-sulfanylidene-1,3-thiazinan-2-one is CC1CSC(=O)NC1=S.
What is the InChIKey of 5-methyl-4-sulfanylidene-1,3-thiazinan-2-one?
The InChIKey is DGZKCFVJLFHALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS2/c1-3-2-9-5(7)6-4(3)8/h3H,2H2,1H3,(H,6,7,8).
What are the key properties of 5-methyl-4-sulfanylidene-1,3-thiazinan-2-one?
5-methyl-4-sulfanylidene-1,3-thiazinan-2-one has a molecular weight of 161.25 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-sulfanylidene-1,3-thiazinan-2-one is sourced from PubChem (CID 130009696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).