ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate

C19H35NO4S — CID 154389092

IUPACethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate
SMILESCCCCCCCCCCCCOCC1CSC(=NC(=O)OCC)O1
InChIInChI=1S/C19H35NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-22-15-17-16-25-19(24-17)20-18(21)23-4-2/h17H,3-16H2,1-2H3
InChIKeyMYFOJTATXQVRLG-UHFFFAOYSA-N
MW373.56 g/mol
LogP5.57
Rot. Bonds14

About ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate

ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate (PubChem CID 154389092) has the molecular formula C19H35NO4S and a molecular weight of 373.56 g/mol. Its IUPAC name is ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate
PubChem CID154389092
Molecular FormulaC19H35NO4S
Molecular Weight373.56 g/mol
Exact Mass373.23
IUPAC Nameethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate
SMILESCCCCCCCCCCCCOCC1CSC(=NC(=O)OCC)O1
InChIInChI=1S/C19H35NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-22-15-17-16-25-19(24-17)20-18(21)23-4-2/h17H,3-16H2,1-2H3
InChIKeyMYFOJTATXQVRLG-UHFFFAOYSA-N
XLogP5.57
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(butoxymethyl)-1,3-oxathiolan-2-one
CID 14772134
ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate
CID 101170358
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
(2S)-2-(octoxymethyl)oxirane
CID 87274801
2,6-bis(dodecoxymethyl)-1,4-dioxane
CID 102503565
ethyl 2-amino-2-cyclopropyl-3-heptoxypropanoate
CID 63921710
ethyl 2-amino-2-cyclopropyl-3-hexoxypropanoate
CID 63921508
hexyl N-ethoxycarbonyliminocarbamate
CID 140646328
2-(pentoxymethyl)oxirane
CID 160890113

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate?
The IUPAC name of ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate (CID 154389092) is ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate.
What is the SMILES notation for ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate?
The canonical SMILES for ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate is CCCCCCCCCCCCOCC1CSC(=NC(=O)OCC)O1.
What is the InChIKey of ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate?
The InChIKey is MYFOJTATXQVRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-22-15-17-16-25-19(24-17)20-18(21)23-4-2/h17H,3-16H2,1-2H3.
What are the key properties of ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate?
ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate has a molecular weight of 373.56 g/mol, XLogP of 5.57, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate is sourced from PubChem (CID 154389092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).