2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one

C14H22INOS — CID 88665466

IUPAC2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one
SMILESC#CC(I)N1C(=O)C(C)SC1(C)CCCCCC
InChIInChI=1S/C14H22INOS/c1-5-7-8-9-10-14(4)16(12(15)6-2)13(17)11(3)18-14/h2,11-12H,5,7-10H2,1,3-4H3
InChIKeyQUCZYABBEJYIOC-UHFFFAOYSA-N
MW379.31 g/mol
LogP4.03
Rot. Bonds6

About 2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one

2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one (PubChem CID 88665466) has the molecular formula C14H22INOS and a molecular weight of 379.31 g/mol. Its IUPAC name is 2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one
PubChem CID88665466
Molecular FormulaC14H22INOS
Molecular Weight379.31 g/mol
Exact Mass379.05
IUPAC Name2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one
SMILESC#CC(I)N1C(=O)C(C)SC1(C)CCCCCC
InChIInChI=1S/C14H22INOS/c1-5-7-8-9-10-14(4)16(12(15)6-2)13(17)11(3)18-14/h2,11-12H,5,7-10H2,1,3-4H3
InChIKeyQUCZYABBEJYIOC-UHFFFAOYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,5-dioctylcyclopenta[c]thiophene-4,6-dione
CID 58401147
2-ethyl-2-heptyl-4-methyl-1,3-oxathiolan-5-one
CID 139877751
5-decyl-3,5-dimethylthiolane-2,4-dione
CID 91220304
1,2-dimethyl-1-pentyl-3-propan-2-ylcyclopropane
CID 90804985
methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate
CID 10040479
2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one
CID 139877737
4-hexyl-2,4,6-trimethylthiopyran
CID 123237129
6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione
CID 140750328
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one
CID 11357372
1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione
CID 58800399

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one (CID 88665466) is 2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one is C#CC(I)N1C(=O)C(C)SC1(C)CCCCCC.
What is the InChIKey of 2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one?
The InChIKey is QUCZYABBEJYIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22INOS/c1-5-7-8-9-10-14(4)16(12(15)6-2)13(17)11(3)18-14/h2,11-12H,5,7-10H2,1,3-4H3.
What are the key properties of 2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one?
2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one has a molecular weight of 379.31 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-(1-iodoprop-2-ynyl)-2,5-dimethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 88665466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).