6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C11H17NO3S2 — CID 7657081

IUPAC6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCC[C@H]1SC(=S)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C11H17NO3S2/c1-2-8-10(15)12(11(16)17-8)7-5-3-4-6-9(13)14/h8H,2-7H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyFZJNJGUBFOSNMH-MRVPVSSYSA-N
MW275.39 g/mol
LogP2.27
Rot. Bonds7

About 6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 7657081) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID7657081
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCC[C@H]1SC(=S)N(CCCCCC(=O)O)C1=O
InChIInChI=1S/C11H17NO3S2/c1-2-8-10(15)12(11(16)17-8)7-5-3-4-6-9(13)14/h8H,2-7H2,1H3,(H,13,14)/t8-/m1/s1
InChIKeyFZJNJGUBFOSNMH-MRVPVSSYSA-N
XLogP2.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of 6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 7657081) is 6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CC[C@H]1SC(=S)N(CCCCCC(=O)O)C1=O.
What is the InChIKey of 6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is FZJNJGUBFOSNMH-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-2-8-10(15)12(11(16)17-8)7-5-3-4-6-9(13)14/h8H,2-7H2,1H3,(H,13,14)/t8-/m1/s1.
What are the key properties of 6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?
6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 275.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 7657081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).