3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid

C10H18N2O2S — CID 46736091

IUPAC3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid
SMILESCC1CC(C)(C)NC(=S)N1CCC(=O)O
InChIInChI=1S/C10H18N2O2S/c1-7-6-10(2,3)11-9(15)12(7)5-4-8(13)14/h7H,4-6H2,1-3H3,(H,11,15)(H,13,14)
InChIKeyQDDYBETUOMEEBR-UHFFFAOYSA-N
MW230.33 g/mol
LogP1.21
Rot. Bonds3

About 3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid

3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid (PubChem CID 46736091) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid
PubChem CID46736091
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid
SMILESCC1CC(C)(C)NC(=S)N1CCC(=O)O
InChIInChI=1S/C10H18N2O2S/c1-7-6-10(2,3)11-9(15)12(7)5-4-8(13)14/h7H,4-6H2,1-3H3,(H,11,15)(H,13,14)
InChIKeyQDDYBETUOMEEBR-UHFFFAOYSA-N
XLogP1.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid?
The IUPAC name of 3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid (CID 46736091) is 3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid.
What is the SMILES notation for 3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid?
The canonical SMILES for 3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid is CC1CC(C)(C)NC(=S)N1CCC(=O)O.
What is the InChIKey of 3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid?
The InChIKey is QDDYBETUOMEEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-7-6-10(2,3)11-9(15)12(7)5-4-8(13)14/h7H,4-6H2,1-3H3,(H,11,15)(H,13,14).
What are the key properties of 3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid?
3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid has a molecular weight of 230.33 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid is sourced from PubChem (CID 46736091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).