methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate

C10H15FN2O4S — CID 12901362

IUPACmethyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate
SMILESCCCCSC1NC(=O)NC(=O)C1(F)C(=O)OC
InChIInChI=1S/C10H15FN2O4S/c1-3-4-5-18-7-10(11,8(15)17-2)6(14)12-9(16)13-7/h7H,3-5H2,1-2H3,(H2,12,13,14,16)
InChIKeySTTPGIRVAZQZPE-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.57
Rot. Bonds5

About methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate

methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate (PubChem CID 12901362) has the molecular formula C10H15FN2O4S and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate
PubChem CID12901362
Molecular FormulaC10H15FN2O4S
Molecular Weight278.31 g/mol
Exact Mass278.07
IUPAC Namemethyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate
SMILESCCCCSC1NC(=O)NC(=O)C1(F)C(=O)OC
InChIInChI=1S/C10H15FN2O4S/c1-3-4-5-18-7-10(11,8(15)17-2)6(14)12-9(16)13-7/h7H,3-5H2,1-2H3,(H2,12,13,14,16)
InChIKeySTTPGIRVAZQZPE-UHFFFAOYSA-N
XLogP0.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate (CID 12901362) is methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate is CCCCSC1NC(=O)NC(=O)C1(F)C(=O)OC.
What is the InChIKey of methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate?
The InChIKey is STTPGIRVAZQZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O4S/c1-3-4-5-18-7-10(11,8(15)17-2)6(14)12-9(16)13-7/h7H,3-5H2,1-2H3,(H2,12,13,14,16).
What are the key properties of methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate?
methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butylsulfanyl-5-fluoro-2,6-dioxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 12901362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).