(2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid

C8H15N3O2S2 — CID 7020576

IUPAC(2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid
SMILESCSCC[C@@H](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)/t6-/m0/s1
InChIKeyVCKZIPWRLLVXDN-LURJTMIESA-N
MW249.36 g/mol
LogP-0.11
Rot. Bonds5

About (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid

(2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid (PubChem CID 7020576) 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-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid
PubChem CID7020576
Molecular FormulaC8H15N3O2S2
Molecular Weight249.36 g/mol
Exact Mass249.06
IUPAC Name(2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid
SMILESCSCC[C@@H](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)/t6-/m0/s1
InChIKeyVCKZIPWRLLVXDN-LURJTMIESA-N
XLogP-0.11
TPSA64.60 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 ≤ 5-0.11
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-yl)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid (CID 7020576) is (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid is CSCC[C@@H](C(=O)O)N1CNC(=S)NC1.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid?
The InChIKey is VCKZIPWRLLVXDN-LURJTMIESA-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)/t6-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid?
(2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid has a molecular weight of 249.36 g/mol, XLogP of -0.11, 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-yl)butanoic acid is sourced from PubChem (CID 7020576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).