2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate

C24H45NO4S — CID 76740441

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C24H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-21-18-25-19-22-30(27,28)23-20-25/h9-10H,2-8,11-23H2,1H3
InChIKeyPLZLWYLOTNXBTM-UHFFFAOYSA-N
MW443.69 g/mol
LogP5.30
Rot. Bonds18

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate

2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate (PubChem CID 76740441) has the molecular formula C24H45NO4S and a molecular weight of 443.69 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate
PubChem CID76740441
Molecular FormulaC24H45NO4S
Molecular Weight443.69 g/mol
Exact Mass443.31
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C24H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-21-18-25-19-22-30(27,28)23-20-25/h9-10H,2-8,11-23H2,1H3
InChIKeyPLZLWYLOTNXBTM-UHFFFAOYSA-N
XLogP5.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.69
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
2-[4-[2-[(E)-octadec-9-enoyl]oxyethyl]piperazin-1-yl]ethanesulfonic acid
CID 12051648
[7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170187356
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
butyl tetradec-6-enoate
CID 123290881
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
propyl octadec-12-enoate
CID 123380222
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
butyl (Z)-docos-13-enoate
CID 6436513
propyl (E)-octadec-9-enoate
CID 5463340
pentacosyl icos-13-enoate
CID 166098592

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate (CID 76740441) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate?
The InChIKey is PLZLWYLOTNXBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-21-18-25-19-22-30(27,28)23-20-25/h9-10H,2-8,11-23H2,1H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate?
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate has a molecular weight of 443.69 g/mol, XLogP of 5.30, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate is sourced from PubChem (CID 76740441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).