2-(ethoxycarbonylsulfanylamino)ethyl acetate

C7H13NO4S — CID 102033836

IUPAC2-(ethoxycarbonylsulfanylamino)ethyl acetate
SMILESCCOC(=O)SNCCOC(C)=O
InChIInChI=1S/C7H13NO4S/c1-3-11-7(10)13-8-4-5-12-6(2)9/h8H,3-5H2,1-2H3
InChIKeyDXLSHIVOVRERQW-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.94
Rot. Bonds5

About 2-(ethoxycarbonylsulfanylamino)ethyl acetate

2-(ethoxycarbonylsulfanylamino)ethyl acetate (PubChem CID 102033836) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(ethoxycarbonylsulfanylamino)ethyl acetate.

Molecular Properties

Compound Name2-(ethoxycarbonylsulfanylamino)ethyl acetate
PubChem CID102033836
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-(ethoxycarbonylsulfanylamino)ethyl acetate
SMILESCCOC(=O)SNCCOC(C)=O
InChIInChI=1S/C7H13NO4S/c1-3-11-7(10)13-8-4-5-12-6(2)9/h8H,3-5H2,1-2H3
InChIKeyDXLSHIVOVRERQW-UHFFFAOYSA-N
XLogP0.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;hydroiodide
CID 159926796
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;pentahydrate
CID 173286699
ethyl acetate;octacontahydrate
CID 173010859
ethyl acetate;heptahydrate
CID 173010679
CID 157409555
CID 157409555

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxycarbonylsulfanylamino)ethyl acetate?
The IUPAC name of 2-(ethoxycarbonylsulfanylamino)ethyl acetate (CID 102033836) is 2-(ethoxycarbonylsulfanylamino)ethyl acetate.
What is the SMILES notation for 2-(ethoxycarbonylsulfanylamino)ethyl acetate?
The canonical SMILES for 2-(ethoxycarbonylsulfanylamino)ethyl acetate is CCOC(=O)SNCCOC(C)=O.
What is the InChIKey of 2-(ethoxycarbonylsulfanylamino)ethyl acetate?
The InChIKey is DXLSHIVOVRERQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-3-11-7(10)13-8-4-5-12-6(2)9/h8H,3-5H2,1-2H3.
What are the key properties of 2-(ethoxycarbonylsulfanylamino)ethyl acetate?
2-(ethoxycarbonylsulfanylamino)ethyl acetate has a molecular weight of 207.25 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxycarbonylsulfanylamino)ethyl acetate is sourced from PubChem (CID 102033836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).