[4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid

C12H21N3O3S2 — CID 87612728

IUPAC[4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid
SMILESCSCCC1NC2(CCN(SC(=O)O)CC2)N(C)C1=O
InChIInChI=1S/C12H21N3O3S2/c1-14-10(16)9(3-8-19-2)13-12(14)4-6-15(7-5-12)20-11(17)18/h9,13H,3-8H2,1-2H3,(H,17,18)
InChIKeyOEEXLURKEXDICK-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.29
Rot. Bonds4

About [4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid

[4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid (PubChem CID 87612728) has the molecular formula C12H21N3O3S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is [4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid.

Molecular Properties

Compound Name[4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid
PubChem CID87612728
Molecular FormulaC12H21N3O3S2
Molecular Weight319.45 g/mol
Exact Mass319.10
IUPAC Name[4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid
SMILESCSCCC1NC2(CCN(SC(=O)O)CC2)N(C)C1=O
InChIInChI=1S/C12H21N3O3S2/c1-14-10(16)9(3-8-19-2)13-12(14)4-6-15(7-5-12)20-11(17)18/h9,13H,3-8H2,1-2H3,(H,17,18)
InChIKeyOEEXLURKEXDICK-UHFFFAOYSA-N
XLogP1.29
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid?
The IUPAC name of [4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid (CID 87612728) is [4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid.
What is the SMILES notation for [4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid?
The canonical SMILES for [4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid is CSCCC1NC2(CCN(SC(=O)O)CC2)N(C)C1=O.
What is the InChIKey of [4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid?
The InChIKey is OEEXLURKEXDICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S2/c1-14-10(16)9(3-8-19-2)13-12(14)4-6-15(7-5-12)20-11(17)18/h9,13H,3-8H2,1-2H3,(H,17,18).
What are the key properties of [4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid?
[4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid has a molecular weight of 319.45 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl]sulfanylformic acid is sourced from PubChem (CID 87612728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).