ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate

C16H21NO4S — CID 162425966

IUPACethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate
SMILESC=C(CSC(C)OC(=O)NCc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H21NO4S/c1-4-20-15(18)12(2)11-22-13(3)21-16(19)17-10-14-8-6-5-7-9-14/h5-9,13H,2,4,10-11H2,1,3H3,(H,17,19)
InChIKeyGDYZIFFHIDYKAX-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.11
Rot. Bonds8

About ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate

ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate (PubChem CID 162425966) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate
PubChem CID162425966
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Nameethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate
SMILESC=C(CSC(C)OC(=O)NCc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H21NO4S/c1-4-20-15(18)12(2)11-22-13(3)21-16(19)17-10-14-8-6-5-7-9-14/h5-9,13H,2,4,10-11H2,1,3H3,(H,17,19)
InChIKeyGDYZIFFHIDYKAX-UHFFFAOYSA-N
XLogP3.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzene;ethyl N-benzylcarbamate
CID 67715166
but-3-en-2-yl N-benzylcarbamate
CID 130012657
1-phenylmethoxybutan-2-yl N-benzylcarbamate
CID 101250617
[(2R)-1-amino-1-oxobutan-2-yl] N-benzylcarbamate
CID 175581650
[1-(2-aminoethylamino)-1-oxopropan-2-yl] N-benzylcarbamate
CID 162689535
[(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate
CID 175581620
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573
(4-bromo-3-oxobutan-2-yl) N-benzylcarbamate
CID 123160195
[1-hydroxy-1-(2-methylphenyl)propan-2-yl] N-benzylcarbamate
CID 123699873
[amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate
CID 67843075
(4-amino-1-propan-2-yloxybutan-2-yl) N-benzylcarbamate
CID 67070108

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate (CID 162425966) is ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate is C=C(CSC(C)OC(=O)NCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate?
The InChIKey is GDYZIFFHIDYKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-4-20-15(18)12(2)11-22-13(3)21-16(19)17-10-14-8-6-5-7-9-14/h5-9,13H,2,4,10-11H2,1,3H3,(H,17,19).
What are the key properties of ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate?
ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate has a molecular weight of 323.41 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(benzylcarbamoyloxy)ethylsulfanylmethyl]prop-2-enoate is sourced from PubChem (CID 162425966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).