1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate

C7H13NO4S — CID 126709601

IUPAC1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate
SMILESCC(=O)OC(C)OC(=O)SCCN
InChIInChI=1S/C7H13NO4S/c1-5(9)11-6(2)12-7(10)13-4-3-8/h6H,3-4,8H2,1-2H3
InChIKeySFQIJALHZXOIJY-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.72
Rot. Bonds4

About 1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate

1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate (PubChem CID 126709601) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate.

Molecular Properties

Compound Name1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate
PubChem CID126709601
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate
SMILESCC(=O)OC(C)OC(=O)SCCN
InChIInChI=1S/C7H13NO4S/c1-5(9)11-6(2)12-7(10)13-4-3-8/h6H,3-4,8H2,1-2H3
InChIKeySFQIJALHZXOIJY-UHFFFAOYSA-N
XLogP0.72
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane
CID 142436114
[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate
CID 124673928
1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate
CID 157352504
4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate
CID 123883116
1-acetyloxyethyl 2-amino-4-methylpentanoate
CID 87922143
[(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate
CID 159609308
trisodium;acetic acid;ethane-1,2-diamine;hydride;1-hydroxyethyl acetate
CID 173012701
1-acetyloxyethyl hexadecanoate
CID 165389523
1-silyloxyethyl acetate
CID 174935938
1-[4-(1-acetyloxyethoxy)butoxy]ethyl acetate
CID 87519780
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
1-acetyloxyethyl 3-methoxybutanoate
CID 87922228

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate?
The IUPAC name of 1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate (CID 126709601) is 1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate.
What is the SMILES notation for 1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate?
The canonical SMILES for 1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate is CC(=O)OC(C)OC(=O)SCCN.
What is the InChIKey of 1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate?
The InChIKey is SFQIJALHZXOIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-5(9)11-6(2)12-7(10)13-4-3-8/h6H,3-4,8H2,1-2H3.
What are the key properties of 1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate?
1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate has a molecular weight of 207.25 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylsulfanylcarbonyloxy)ethyl acetate is sourced from PubChem (CID 126709601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).