4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate

C8H14N3O2S2- — CID 75835969

IUPAC4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate
SMILESCSCCC(C(=O)[O-])N1CNC(=S)NC1
InChIInChI=1S/C8H15N3O2S2/c1-15-3-2-6(7(12)13)11-4-9-8(14)10-5-11/h6H,2-5H2,1H3,(H,12,13)(H2,9,10,14)/p-1
InChIKeyVCKZIPWRLLVXDN-UHFFFAOYSA-M
MW248.35 g/mol
LogP-1.45
Rot. Bonds5

About 4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate

4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate (PubChem CID 75835969) has the molecular formula C8H14N3O2S2- and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate.

Molecular Properties

Compound Name4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate
PubChem CID75835969
Molecular FormulaC8H14N3O2S2-
Molecular Weight248.35 g/mol
Exact Mass248.05
IUPAC Name4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate
SMILESCSCCC(C(=O)[O-])N1CNC(=S)NC1
InChIInChI=1S/C8H15N3O2S2/c1-15-3-2-6(7(12)13)11-4-9-8(14)10-5-11/h6H,2-5H2,1H3,(H,12,13)(H2,9,10,14)/p-1
InChIKeyVCKZIPWRLLVXDN-UHFFFAOYSA-M
XLogP-1.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate?
The IUPAC name of 4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate (CID 75835969) is 4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate.
What is the SMILES notation for 4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate?
The canonical SMILES for 4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate is CSCCC(C(=O)[O-])N1CNC(=S)NC1.
What is the InChIKey of 4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate?
The InChIKey is VCKZIPWRLLVXDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N3O2S2/c1-15-3-2-6(7(12)13)11-4-9-8(14)10-5-11/h6H,2-5H2,1H3,(H,12,13)(H2,9,10,14)/p-1.
What are the key properties of 4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate?
4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate has a molecular weight of 248.35 g/mol, XLogP of -1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoate is sourced from PubChem (CID 75835969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).