3-octyl-4,5-dihydro-1,2-thiazole

C11H21NS — CID 22238552

IUPAC3-octyl-4,5-dihydro-1,2-thiazole
SMILESCCCCCCCCC1=NSCC1
InChIInChI=1S/C11H21NS/c1-2-3-4-5-6-7-8-11-9-10-13-12-11/h2-10H2,1H3
InChIKeySJFFDRPISNFTTP-UHFFFAOYSA-N
MW199.36 g/mol
LogP4.23
Rot. Bonds7

About 3-octyl-4,5-dihydro-1,2-thiazole

3-octyl-4,5-dihydro-1,2-thiazole (PubChem CID 22238552) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 3-octyl-4,5-dihydro-1,2-thiazole.

Molecular Properties

Compound Name3-octyl-4,5-dihydro-1,2-thiazole
PubChem CID22238552
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name3-octyl-4,5-dihydro-1,2-thiazole
SMILESCCCCCCCCC1=NSCC1
InChIInChI=1S/C11H21NS/c1-2-3-4-5-6-7-8-11-9-10-13-12-11/h2-10H2,1H3
InChIKeySJFFDRPISNFTTP-UHFFFAOYSA-N
XLogP4.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-pentyl-6H-thiatriazine
CID 70166024
4-octadecyl-5H-1,3-thiazole-2-thione
CID 21324769
2-ethyl-5-undecyl-3,4-dihydro-2H-pyrrole
CID 573986
2-methyl-6-undecyl-2,3,4,5-tetrahydropyridine
CID 15706651
3-pentyl-1,2-thiazol-4-one
CID 70257179
4,5-dihexyl-3,6-dimethylpyridazine
CID 58250570
1,2-dihexylcyclohexene
CID 19795043
1,2-diheptylcyclopropene
CID 557048
2-hexyl-4,4-dimethyl-5H-1,3-thiazole
CID 102476975
decane;methanamine
CID 159574300
methanamine;tris(octane)
CID 173014836
methanamine;octane
CID 174301406

Frequently Asked Questions

What is the IUPAC name of 3-octyl-4,5-dihydro-1,2-thiazole?
The IUPAC name of 3-octyl-4,5-dihydro-1,2-thiazole (CID 22238552) is 3-octyl-4,5-dihydro-1,2-thiazole.
What is the SMILES notation for 3-octyl-4,5-dihydro-1,2-thiazole?
The canonical SMILES for 3-octyl-4,5-dihydro-1,2-thiazole is CCCCCCCCC1=NSCC1.
What is the InChIKey of 3-octyl-4,5-dihydro-1,2-thiazole?
The InChIKey is SJFFDRPISNFTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-2-3-4-5-6-7-8-11-9-10-13-12-11/h2-10H2,1H3.
What are the key properties of 3-octyl-4,5-dihydro-1,2-thiazole?
3-octyl-4,5-dihydro-1,2-thiazole has a molecular weight of 199.36 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-4,5-dihydro-1,2-thiazole is sourced from PubChem (CID 22238552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).