5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H20N2O2S — CID 4612214

IUPAC5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCCC(C)C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H20N2O2S/c1-3-4-5-6-7-8(2)9-10(15)13-12(17)14-11(9)16/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyZTGSHTKPNGEHAI-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.74
Rot. Bonds6

About 5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4612214) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID4612214
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCCC(C)C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H20N2O2S/c1-3-4-5-6-7-8(2)9-10(15)13-12(17)14-11(9)16/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyZTGSHTKPNGEHAI-UHFFFAOYSA-N
XLogP1.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-heptadecan-3-ylpyrrolidine-2,5-dione
CID 69050802
(5S)-5-butyl-2-sulfanylideneimidazolidin-4-one
CID 131856782
3-pentadecan-8-ylsulfanylpyrrolidine-2,5-dione
CID 139407148
octan-2-ylcyclopropane
CID 18968125
1,1,2-trimethyl-3-undecan-2-ylcyclopropane
CID 123706560
3-octadecan-2-yloxolane-2,5-dione
CID 86037827
CID 173486870
CID 173486870
1-hexan-2-yl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 112600366
3,3-diethyl-6-methyl-1-octan-2-ylpiperazine-2,5-dione
CID 64965106
3-tridecan-7-ylpyrrolidin-2-one
CID 167077017
2-amino-4-decan-2-yl-7-methyl-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 4888934
5-(2-ethylhexylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4308984

Frequently Asked Questions

What is the IUPAC name of 5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4612214) is 5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCCCC(C)C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZTGSHTKPNGEHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-4-5-6-7-8(2)9-10(15)13-12(17)14-11(9)16/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 256.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4612214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).