1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one

C11H17NO2S2 — CID 57280249

IUPAC1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one
SMILESCCCCCCCC(=O)n1c(O)csc1=S
InChIInChI=1S/C11H17NO2S2/c1-2-3-4-5-6-7-9(13)12-10(14)8-16-11(12)15/h8,14H,2-7H2,1H3
InChIKeyNAXPZBWIDBKKEQ-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.99
Rot. Bonds6

About 1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one

1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one (PubChem CID 57280249) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one
PubChem CID57280249
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one
SMILESCCCCCCCC(=O)n1c(O)csc1=S
InChIInChI=1S/C11H17NO2S2/c1-2-3-4-5-6-7-9(13)12-10(14)8-16-11(12)15/h8,14H,2-7H2,1H3
InChIKeyNAXPZBWIDBKKEQ-UHFFFAOYSA-N
XLogP3.99
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one?
The IUPAC name of 1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one (CID 57280249) is 1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one.
What is the SMILES notation for 1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one?
The canonical SMILES for 1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one is CCCCCCCC(=O)n1c(O)csc1=S.
What is the InChIKey of 1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one?
The InChIKey is NAXPZBWIDBKKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-2-3-4-5-6-7-9(13)12-10(14)8-16-11(12)15/h8,14H,2-7H2,1H3.
What are the key properties of 1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one?
1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one has a molecular weight of 259.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)octan-1-one is sourced from PubChem (CID 57280249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).