(2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole

C13H23NS — CID 91750865

IUPAC(2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole
SMILESCCCCCC/C=C/[C@@H]1N=C(C)[C@H](C)S1
InChIInChI=1S/C13H23NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h9-10,12-13H,4-8H2,1-3H3/b10-9+/t12-,13+/m0/s1
InChIKeyDWHWYFMGINVMJL-CCJARXIYSA-N
MW225.40 g/mol
LogP4.44
Rot. Bonds6

About (2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole

(2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole (PubChem CID 91750865) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is (2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name(2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole
PubChem CID91750865
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name(2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole
SMILESCCCCCC/C=C/[C@@H]1N=C(C)[C@H](C)S1
InChIInChI=1S/C13H23NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h9-10,12-13H,4-8H2,1-3H3/b10-9+/t12-,13+/m0/s1
InChIKeyDWHWYFMGINVMJL-CCJARXIYSA-N
XLogP4.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1,3-Octadienyl)-4,5-dimethyl-3-thiazoline, cis
CID 91750856
2-(1,3-Octadienyl)-4,5-dimethyl-3-thiazoline, trans
CID 91750857
4,5-Dimethyl-2-(1-octenyl)-3-thiazoline, trans
CID 91750866

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole?
The IUPAC name of (2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole (CID 91750865) is (2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole.
What is the SMILES notation for (2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole?
The canonical SMILES for (2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole is CCCCCC/C=C/[C@@H]1N=C(C)[C@H](C)S1.
What is the InChIKey of (2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole?
The InChIKey is DWHWYFMGINVMJL-CCJARXIYSA-N. The full InChI is InChI=1S/C13H23NS/c1-4-5-6-7-8-9-10-13-14-11(2)12(3)15-13/h9-10,12-13H,4-8H2,1-3H3/b10-9+/t12-,13+/m0/s1.
What are the key properties of (2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole?
(2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole has a molecular weight of 225.40 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4,5-dimethyl-2-[(E)-oct-1-enyl]-2,5-dihydro-1,3-thiazole is sourced from PubChem (CID 91750865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).