ethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate

C11H21NO4S — CID 141418701

IUPACethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate
SMILESCCNC(=O)OC(C)CC(C)SC(=O)OCC
InChIInChI=1S/C11H21NO4S/c1-5-12-10(13)16-8(3)7-9(4)17-11(14)15-6-2/h8-9H,5-7H2,1-4H3,(H,12,13)
InChIKeyZJYKESMUJXGFEL-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.79
Rot. Bonds6

About ethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate

ethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate (PubChem CID 141418701) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is ethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate.

Molecular Properties

Compound Nameethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate
PubChem CID141418701
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Nameethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate
SMILESCCNC(=O)OC(C)CC(C)SC(=O)OCC
InChIInChI=1S/C11H21NO4S/c1-5-12-10(13)16-8(3)7-9(4)17-11(14)15-6-2/h8-9H,5-7H2,1-4H3,(H,12,13)
InChIKeyZJYKESMUJXGFEL-UHFFFAOYSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;ethyl N-ethylcarbamate
CID 88547448
1-oxopropan-2-yl N-ethylcarbamate
CID 144603296
6-(propan-2-yloxycarbonylamino)hexan-2-yl N-ethylcarbamate
CID 155481140
[3-(ethylcarbamoyloxy)-2-methylpropyl] N-ethylcarbamate
CID 58493133
[3-amino-3-(aminomethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride
CID 88519817
[3-amino-3-(2-aminoethyl)-4-(ethylcarbamoyloxy)pentan-2-yl] N-ethylcarbamate;dihydrochloride
CID 88519807
bis(ethylcarbamoyloxymethyl)boranylmethyl N-ethylcarbamate
CID 59950979
fluoro 3-ethoxycarbonylsulfanyl-2-methylbutanoate
CID 138501368
ethyl N-(2-amino-4-methylpentyl)carbamate
CID 107158934
ethyl 4-hydroxypentan-2-yl carbonate
CID 131742457
ethyl 2-methoxycarbonylsulfanylpropanoate
CID 122588539
but-2-ynyl N-ethylcarbamate
CID 91110394

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate?
The IUPAC name of ethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate (CID 141418701) is ethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate.
What is the SMILES notation for ethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate?
The canonical SMILES for ethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate is CCNC(=O)OC(C)CC(C)SC(=O)OCC.
What is the InChIKey of ethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate?
The InChIKey is ZJYKESMUJXGFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-5-12-10(13)16-8(3)7-9(4)17-11(14)15-6-2/h8-9H,5-7H2,1-4H3,(H,12,13).
What are the key properties of ethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate?
ethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate has a molecular weight of 263.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(ethylcarbamoyloxy)pentan-2-ylsulfanylformate is sourced from PubChem (CID 141418701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).