4-heptyl-1,3-thiazole;octane

C18H35NS — CID 91422595

IUPAC4-heptyl-1,3-thiazole;octane
SMILESCCCCCCCC.CCCCCCCc1cscn1
InChIInChI=1S/C10H17NS.C8H18/c1-2-3-4-5-6-7-10-8-12-9-11-10;1-3-5-7-8-6-4-2/h8-9H,2-7H2,1H3;3-8H2,1-2H3
InChIKeyHCKYZKGJJIOUTR-UHFFFAOYSA-N
MW297.55 g/mol
LogP7.02
Rot. Bonds11

About 4-heptyl-1,3-thiazole;octane

4-heptyl-1,3-thiazole;octane (PubChem CID 91422595) has the molecular formula C18H35NS and a molecular weight of 297.55 g/mol. Its IUPAC name is 4-heptyl-1,3-thiazole;octane.

Molecular Properties

Compound Name4-heptyl-1,3-thiazole;octane
PubChem CID91422595
Molecular FormulaC18H35NS
Molecular Weight297.55 g/mol
Exact Mass297.25
IUPAC Name4-heptyl-1,3-thiazole;octane
SMILESCCCCCCCC.CCCCCCCc1cscn1
InChIInChI=1S/C10H17NS.C8H18/c1-2-3-4-5-6-7-10-8-12-9-11-10;1-3-5-7-8-6-4-2/h8-9H,2-7H2,1H3;3-8H2,1-2H3
InChIKeyHCKYZKGJJIOUTR-UHFFFAOYSA-N
XLogP7.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.55
LogP ≤ 57.02
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

4-(6-methoxyhexyl)-1,3-thiazole
CID 67276018
N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyridin-4-amine
CID 174528641
4-(2-bromohexyl)-1,3-thiazole
CID 174586492
5-bromo-N-heptyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyridin-2-amine
CID 141142072
3-[4-(1,3-thiazol-4-yl)butoxy]propyl N-octadecan-3-ylcarbamate
CID 57107544
N-butyl-N-methyl-3-(1,3-thiazol-4-yl)propanamide
CID 110679458
2-heptyl-4-(1,3-thiazol-4-yl)-1,3-thiazole
CID 70025140
2-hexyl-4-(1,3-thiazol-4-yl)-1,3-thiazole
CID 54071761
4,6-di(pentadecyl)pyrimidine
CID 91242686
4,6-di(tridecyl)pyrimidine
CID 91541522
4,6-dihexadecylpyrimidine
CID 91309058
2-N-methyl-2-N-(1,3-thiazol-4-ylmethyl)nonane-1,2-diamine
CID 55013958

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-1,3-thiazole;octane?
The IUPAC name of 4-heptyl-1,3-thiazole;octane (CID 91422595) is 4-heptyl-1,3-thiazole;octane.
What is the SMILES notation for 4-heptyl-1,3-thiazole;octane?
The canonical SMILES for 4-heptyl-1,3-thiazole;octane is CCCCCCCC.CCCCCCCc1cscn1.
What is the InChIKey of 4-heptyl-1,3-thiazole;octane?
The InChIKey is HCKYZKGJJIOUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS.C8H18/c1-2-3-4-5-6-7-10-8-12-9-11-10;1-3-5-7-8-6-4-2/h8-9H,2-7H2,1H3;3-8H2,1-2H3.
What are the key properties of 4-heptyl-1,3-thiazole;octane?
4-heptyl-1,3-thiazole;octane has a molecular weight of 297.55 g/mol, XLogP of 7.02, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1,3-thiazole;octane is sourced from PubChem (CID 91422595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).