ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate

C12H23NO2S — CID 3762108

IUPACethyl 3-hexyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCCCN1CSCC1C(=O)OCC
InChIInChI=1S/C12H23NO2S/c1-3-5-6-7-8-13-10-16-9-11(13)12(14)15-4-2/h11H,3-10H2,1-2H3
InChIKeyXICDSANCGGLKKW-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.50
Rot. Bonds7

About ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate

ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate (PubChem CID 3762108) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-hexyl-1,3-thiazolidine-4-carboxylate
PubChem CID3762108
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nameethyl 3-hexyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCCCN1CSCC1C(=O)OCC
InChIInChI=1S/C12H23NO2S/c1-3-5-6-7-8-13-10-16-9-11(13)12(14)15-4-2/h11H,3-10H2,1-2H3
InChIKeyXICDSANCGGLKKW-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-decanoyl-1,3-thiazolidine-2,4-dicarboxylate
CID 89483188
4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
CID 154511089
methyl (4R)-3-[[(4R)-4-methoxycarbonyl-1,3-thiazolidin-3-yl]methyl]-1,3-thiazolidine-4-carboxylate
CID 11833733
methyl 3-(hydroxymethyl)-1,3-thiazolidine-4-carboxylate
CID 86153682
ethyl 1-hexyl-3-pentylaziridine-2-carboxylate
CID 15499325
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
ethyl 4-[(2S)-2-aminohexanoyl]thiomorpholine-3-carboxylate
CID 107144406
ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate
CID 152686010
1-tetradecylaziridine-2-carboxylate
CID 58963949
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl thiirane-2-carboxylate
CID 12518686

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate (CID 3762108) is ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate is CCCCCCN1CSCC1C(=O)OCC.
What is the InChIKey of ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is XICDSANCGGLKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-5-6-7-8-13-10-16-9-11(13)12(14)15-4-2/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate?
ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 245.39 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hexyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 3762108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).