methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate

C7H11NO3S2 — CID 126990739

IUPACmethyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCSSCC1
InChIInChI=1S/C7H11NO3S2/c1-11-7(10)6(9)8-2-4-12-13-5-3-8/h2-5H2,1H3
InChIKeyYNBGGBFMJZLWQB-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.38
Rot. Bonds

About methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate

methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate (PubChem CID 126990739) has the molecular formula C7H11NO3S2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate
PubChem CID126990739
Molecular FormulaC7H11NO3S2
Molecular Weight221.30 g/mol
Exact Mass221.02
IUPAC Namemethyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCSSCC1
InChIInChI=1S/C7H11NO3S2/c1-11-7(10)6(9)8-2-4-12-13-5-3-8/h2-5H2,1H3
InChIKeyYNBGGBFMJZLWQB-UHFFFAOYSA-N
XLogP0.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methylpiperidin-4-id-1-yl)-2-oxoacetate;yttrium
CID 155636801
methyl 2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetate
CID 112683938
methyl 2-(4-methylazepan-1-yl)-2-oxoacetate
CID 112617256
methyl 2-(4-hydroxyazepan-1-yl)-2-oxoacetate
CID 131203873
methyl 2-(3-azabicyclo[3.2.0]heptan-3-yl)-2-oxoacetate
CID 164659262
methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate
CID 75480937
methyl 2-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-oxoacetate
CID 112617528
methyl 2-(3,3-diethylpyrrolidin-1-yl)-2-oxoacetate
CID 112617445
methyl 2-oxo-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)acetate
CID 112617221
1-(1,2,5-dithiazepan-5-yl)butan-1-one
CID 131201188
methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 112683958
methyl 2-(3-fluorosulfonylpyrrolidin-1-yl)-2-oxoacetate
CID 165488865

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate (CID 126990739) is methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate is COC(=O)C(=O)N1CCSSCC1.
What is the InChIKey of methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate?
The InChIKey is YNBGGBFMJZLWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S2/c1-11-7(10)6(9)8-2-4-12-13-5-3-8/h2-5H2,1H3.
What are the key properties of methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate?
methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate has a molecular weight of 221.30 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,5-dithiazepan-5-yl)-2-oxoacetate is sourced from PubChem (CID 126990739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).