dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one

C16H26N2O6S2 — CID 158059866

IUPACdimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one
SMILESCOS(=O)(=O)OC.COc1ccc(CSC2CN(C)C(=O)N(C)C2)cc1
InChIInChI=1S/C14H20N2O2S.C2H6O4S/c1-15-8-13(9-16(2)14(15)17)19-10-11-4-6-12(18-3)7-5-11;1-5-7(3,4)6-2/h4-7,13H,8-10H2,1-3H3;1-2H3
InChIKeyFKMWCJNAZHCXGJ-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.82
Rot. Bonds6

About dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one

dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one (PubChem CID 158059866) has the molecular formula C16H26N2O6S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one.

Molecular Properties

Compound Namedimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one
PubChem CID158059866
Molecular FormulaC16H26N2O6S2
Molecular Weight406.53 g/mol
Exact Mass406.12
IUPAC Namedimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one
SMILESCOS(=O)(=O)OC.COc1ccc(CSC2CN(C)C(=O)N(C)C2)cc1
InChIInChI=1S/C14H20N2O2S.C2H6O4S/c1-15-8-13(9-16(2)14(15)17)19-10-11-4-6-12(18-3)7-5-11;1-5-7(3,4)6-2/h4-7,13H,8-10H2,1-3H3;1-2H3
InChIKeyFKMWCJNAZHCXGJ-UHFFFAOYSA-N
XLogP1.82
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-methoxyphenyl)methylsulfanyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 54570242
5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one
CID 13332723
4-[(4-methoxyphenyl)methylsulfanyl]pyrazolidine
CID 10242740
[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 87831882
5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinane-2-thione
CID 54089668
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
3-[(4-methoxyphenyl)methylsulfanyl]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 68674287
3-[(4-methoxyphenyl)methylsulfanyl]-1-azabicyclo[2.2.2]octane
CID 19797265
1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide
CID 14880305
6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine
CID 15077387
5-[(4-methoxyphenyl)methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 154447826
4-(4-methoxyphenyl)-1,3-dimethylimidazolidin-2-one
CID 116982870

Frequently Asked Questions

What is the IUPAC name of dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one?
The IUPAC name of dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one (CID 158059866) is dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one.
What is the SMILES notation for dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one?
The canonical SMILES for dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one is COS(=O)(=O)OC.COc1ccc(CSC2CN(C)C(=O)N(C)C2)cc1.
What is the InChIKey of dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one?
The InChIKey is FKMWCJNAZHCXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S.C2H6O4S/c1-15-8-13(9-16(2)14(15)17)19-10-11-4-6-12(18-3)7-5-11;1-5-7(3,4)6-2/h4-7,13H,8-10H2,1-3H3;1-2H3.
What are the key properties of dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one?
dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one has a molecular weight of 406.53 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one is sourced from PubChem (CID 158059866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).