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

C8H15N3O2S2 — CID 7020575

IUPAC(2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate
SMILESCSCCC(C(=O)[O-])[NH+]1CNC(=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)
InChIKeyVCKZIPWRLLVXDN-UHFFFAOYSA-N
MW249.36 g/mol
LogP-2.86
Rot. Bonds5

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

(2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate (PubChem CID 7020575) has the molecular formula C8H15N3O2S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate
PubChem CID7020575
Molecular FormulaC8H15N3O2S2
Molecular Weight249.36 g/mol
Exact Mass249.06
IUPAC Name(2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate
SMILESCSCCC(C(=O)[O-])[NH+]1CNC(=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)
InChIKeyVCKZIPWRLLVXDN-UHFFFAOYSA-N
XLogP-2.86
TPSA68.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 5-2.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate?
The IUPAC name of (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate (CID 7020575) is (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate is CSCCC(C(=O)[O-])[NH+]1CNC(=S)NC1.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate?
The InChIKey is VCKZIPWRLLVXDN-UHFFFAOYSA-N. 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).
What are the key properties of (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate?
(2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate has a molecular weight of 249.36 g/mol, XLogP of -2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate is sourced from PubChem (CID 7020575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).