1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane

C13H27NO4S — CID 142436114

IUPAC1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane
SMILESCC.CCC(CC)C(=O)OC(C)OC(=O)SCCN
InChIInChI=1S/C11H21NO4S.C2H6/c1-4-9(5-2)10(13)15-8(3)16-11(14)17-7-6-12;1-2/h8-9H,4-7,12H2,1-3H3;1-2H3
InChIKeyWHRBCAJPYUDCMU-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.17
Rot. Bonds7

About 1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane

1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane (PubChem CID 142436114) has the molecular formula C13H27NO4S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane.

Molecular Properties

Compound Name1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane
PubChem CID142436114
Molecular FormulaC13H27NO4S
Molecular Weight293.43 g/mol
Exact Mass293.17
IUPAC Name1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane
SMILESCC.CCC(CC)C(=O)OC(C)OC(=O)SCCN
InChIInChI=1S/C11H21NO4S.C2H6/c1-4-9(5-2)10(13)15-8(3)16-11(14)17-7-6-12;1-2/h8-9H,4-7,12H2,1-3H3;1-2H3
InChIKeyWHRBCAJPYUDCMU-UHFFFAOYSA-N
XLogP3.17
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.17
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 acetate
CID 126709601
1-(2-methylpropanoyloxy)ethyl 4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butanoate
CID 157352504
[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate
CID 124673928
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
CID 171426062
(1-ethoxy-1-oxopropan-2-yl) 2-ethylbutanoate
CID 88565350
S-(2-aminoethyl) N-pentan-3-ylcarbamothioate
CID 19851838
S-(2-aminoethyl) butanethioate;hydrochloride
CID 170992696
1-(5-amino-4-oxopentanoyl)oxyethyl 2-propylpentanoate
CID 25155295
[(1S)-1-[4-[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanylbutanoyloxy]ethyl] 2,2-dimethylpropanoate
CID 159609308
propan-2-yl ethylsulfanylformate
CID 130241009
1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate
CID 88862904
butan-2-yl 7-aminoheptanoate
CID 60902438

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane?
The IUPAC name of 1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane (CID 142436114) is 1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane.
What is the SMILES notation for 1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane?
The canonical SMILES for 1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane is CC.CCC(CC)C(=O)OC(C)OC(=O)SCCN.
What is the InChIKey of 1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane?
The InChIKey is WHRBCAJPYUDCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S.C2H6/c1-4-9(5-2)10(13)15-8(3)16-11(14)17-7-6-12;1-2/h8-9H,4-7,12H2,1-3H3;1-2H3.
What are the key properties of 1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane?
1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane has a molecular weight of 293.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylsulfanylcarbonyloxy)ethyl 2-ethylbutanoate;ethane is sourced from PubChem (CID 142436114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).