4,5-dioctyl-1,2-thiazol-3-one

C19H35NOS — CID 141215517

IUPAC4,5-dioctyl-1,2-thiazol-3-one
SMILESCCCCCCCCc1s[nH]c(=O)c1CCCCCCCC
InChIInChI=1S/C19H35NOS/c1-3-5-7-9-11-13-15-17-18(22-20-19(17)21)16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,20,21)
InChIKeyAOUHFEIUEQRKFF-UHFFFAOYSA-N
MW325.56 g/mol
LogP6.24
Rot. Bonds14

About 4,5-dioctyl-1,2-thiazol-3-one

4,5-dioctyl-1,2-thiazol-3-one (PubChem CID 141215517) has the molecular formula C19H35NOS and a molecular weight of 325.56 g/mol. Its IUPAC name is 4,5-dioctyl-1,2-thiazol-3-one.

Molecular Properties

Compound Name4,5-dioctyl-1,2-thiazol-3-one
PubChem CID141215517
Molecular FormulaC19H35NOS
Molecular Weight325.56 g/mol
Exact Mass325.24
IUPAC Name4,5-dioctyl-1,2-thiazol-3-one
SMILESCCCCCCCCc1s[nH]c(=O)c1CCCCCCCC
InChIInChI=1S/C19H35NOS/c1-3-5-7-9-11-13-15-17-18(22-20-19(17)21)16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,20,21)
InChIKeyAOUHFEIUEQRKFF-UHFFFAOYSA-N
XLogP6.24
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.56
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dioctyl-1,2-thiazol-3-one?
The IUPAC name of 4,5-dioctyl-1,2-thiazol-3-one (CID 141215517) is 4,5-dioctyl-1,2-thiazol-3-one.
What is the SMILES notation for 4,5-dioctyl-1,2-thiazol-3-one?
The canonical SMILES for 4,5-dioctyl-1,2-thiazol-3-one is CCCCCCCCc1s[nH]c(=O)c1CCCCCCCC.
What is the InChIKey of 4,5-dioctyl-1,2-thiazol-3-one?
The InChIKey is AOUHFEIUEQRKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NOS/c1-3-5-7-9-11-13-15-17-18(22-20-19(17)21)16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,20,21).
What are the key properties of 4,5-dioctyl-1,2-thiazol-3-one?
4,5-dioctyl-1,2-thiazol-3-one has a molecular weight of 325.56 g/mol, XLogP of 6.24, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioctyl-1,2-thiazol-3-one is sourced from PubChem (CID 141215517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).