6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate

C14H22N2O5S — CID 21307419

IUPAC6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate
SMILESCSCCCCCCOC(=O)CN1C(=O)CC(=O)N(C)C1=O
InChIInChI=1S/C14H22N2O5S/c1-15-11(17)9-12(18)16(14(15)20)10-13(19)21-7-5-3-4-6-8-22-2/h3-10H2,1-2H3
InChIKeyQAECAQHQAQIBLQ-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.26
Rot. Bonds9

About 6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate

6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate (PubChem CID 21307419) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is 6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate.

Molecular Properties

Compound Name6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate
PubChem CID21307419
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate
SMILESCSCCCCCCOC(=O)CN1C(=O)CC(=O)N(C)C1=O
InChIInChI=1S/C14H22N2O5S/c1-15-11(17)9-12(18)16(14(15)20)10-13(19)21-7-5-3-4-6-8-22-2/h3-10H2,1-2H3
InChIKeyQAECAQHQAQIBLQ-UHFFFAOYSA-N
XLogP1.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 2-(2,4,6-trioxo-1,3-diazinan-1-yl)acetate
CID 22737407
hexyl 4-methylsulfanylbutanoate
CID 122657445
nonyl 2-(2-oxopyrrolidin-1-yl)acetate
CID 10778404
octadecyl 3-methylsulfanylpropanoate
CID 22981932
octyl 3-methylsulfanylpropanoate
CID 22981933
undecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 56837638
[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate
CID 161217773
3-[2-(2-oxoazepan-1-yl)acetyl]oxypropyl 2-(2-oxoazepan-1-yl)acetate
CID 55401507
[4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate
CID 58175814
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22084354
3-(2-oxopiperidin-1-yl)propyl 3-(methylamino)propanoate
CID 70824820
nonyl 8-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl-octylamino]octanoate
CID 155180199

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
The IUPAC name of 6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate (CID 21307419) is 6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate.
What is the SMILES notation for 6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
The canonical SMILES for 6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate is CSCCCCCCOC(=O)CN1C(=O)CC(=O)N(C)C1=O.
What is the InChIKey of 6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
The InChIKey is QAECAQHQAQIBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-15-11(17)9-12(18)16(14(15)20)10-13(19)21-7-5-3-4-6-8-22-2/h3-10H2,1-2H3.
What are the key properties of 6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate?
6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate has a molecular weight of 330.41 g/mol, XLogP of 1.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanylhexyl 2-(3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl)acetate is sourced from PubChem (CID 21307419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).