3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one

C8H12N2O2S2 — CID 134119627

IUPAC3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one
SMILESCCCCSc1nsnc(OC)c1=O
InChIInChI=1S/C8H12N2O2S2/c1-3-4-5-13-8-6(11)7(12-2)9-14-10-8/h3-5H2,1-2H3
InChIKeyCPAUARGXAHJOLX-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.80
Rot. Bonds5

About 3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one

3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one (PubChem CID 134119627) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one.

Molecular Properties

Compound Name3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one
PubChem CID134119627
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one
SMILESCCCCSc1nsnc(OC)c1=O
InChIInChI=1S/C8H12N2O2S2/c1-3-4-5-13-8-6(11)7(12-2)9-14-10-8/h3-5H2,1-2H3
InChIKeyCPAUARGXAHJOLX-UHFFFAOYSA-N
XLogP1.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one?
The IUPAC name of 3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one (CID 134119627) is 3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one.
What is the SMILES notation for 3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one?
The canonical SMILES for 3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one is CCCCSc1nsnc(OC)c1=O.
What is the InChIKey of 3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one?
The InChIKey is CPAUARGXAHJOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-3-4-5-13-8-6(11)7(12-2)9-14-10-8/h3-5H2,1-2H3.
What are the key properties of 3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one?
3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one has a molecular weight of 232.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-5-methoxy-1,2,6-thiadiazin-4-one is sourced from PubChem (CID 134119627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).