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

C11H20ClNS — CID 175989039

IUPAC2-chloro-4-octyl-4,5-dihydro-1,3-thiazole
SMILESCCCCCCCCC1CSC(Cl)=N1
InChIInChI=1S/C11H20ClNS/c1-2-3-4-5-6-7-8-10-9-14-11(12)13-10/h10H,2-9H2,1H3
InChIKeyKMSZIBQMUDZTNY-UHFFFAOYSA-N
MW233.81 g/mol
LogP4.45
Rot. Bonds7

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

2-chloro-4-octyl-4,5-dihydro-1,3-thiazole (PubChem CID 175989039) has the molecular formula C11H20ClNS and a molecular weight of 233.81 g/mol. Its IUPAC name is 2-chloro-4-octyl-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-4-octyl-4,5-dihydro-1,3-thiazole
PubChem CID175989039
Molecular FormulaC11H20ClNS
Molecular Weight233.81 g/mol
Exact Mass233.10
IUPAC Name2-chloro-4-octyl-4,5-dihydro-1,3-thiazole
SMILESCCCCCCCCC1CSC(Cl)=N1
InChIInChI=1S/C11H20ClNS/c1-2-3-4-5-6-7-8-10-9-14-11(12)13-10/h10H,2-9H2,1H3
InChIKeyKMSZIBQMUDZTNY-UHFFFAOYSA-N
XLogP4.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.81
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-1,3-oxathiolane-2-thione
CID 10081655
5-chloro-2-hexyl-1,3-dithiane
CID 3036570
2-hexyl-1,3-thiazolidin-4-one
CID 134090286
5-bromo-3-hexyl-2,3-dihydrothiophene
CID 123501371
3,12-dioctyl-1,2-diazacyclododeca-1,5,9-triene
CID 56632915
3,12-di(undecyl)-1,2-diazacyclododeca-1,5,9-triene
CID 57073636
3-chloro-4-octylthiolane
CID 83191147
1-hexyl-2-undecylcyclopropane
CID 58049498
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1,2-dioctylcyclopropane
CID 21337627

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-octyl-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-chloro-4-octyl-4,5-dihydro-1,3-thiazole (CID 175989039) is 2-chloro-4-octyl-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-chloro-4-octyl-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-chloro-4-octyl-4,5-dihydro-1,3-thiazole is CCCCCCCCC1CSC(Cl)=N1.
What is the InChIKey of 2-chloro-4-octyl-4,5-dihydro-1,3-thiazole?
The InChIKey is KMSZIBQMUDZTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNS/c1-2-3-4-5-6-7-8-10-9-14-11(12)13-10/h10H,2-9H2,1H3.
What are the key properties of 2-chloro-4-octyl-4,5-dihydro-1,3-thiazole?
2-chloro-4-octyl-4,5-dihydro-1,3-thiazole has a molecular weight of 233.81 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-octyl-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 175989039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).