3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C11H19NOS2 — CID 42108550

IUPAC3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCC(CC)CN1C(=O)CSC1=S
InChIInChI=1S/C11H19NOS2/c1-3-5-6-9(4-2)7-12-10(13)8-15-11(12)14/h9H,3-8H2,1-2H3
InChIKeyOZBSCMAKAAMRRB-UHFFFAOYSA-N
MW245.41 g/mol
LogP3.06
Rot. Bonds6

About 3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 42108550) has the molecular formula C11H19NOS2 and a molecular weight of 245.41 g/mol. Its IUPAC name is 3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID42108550
Molecular FormulaC11H19NOS2
Molecular Weight245.41 g/mol
Exact Mass245.09
IUPAC Name3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCC(CC)CN1C(=O)CSC1=S
InChIInChI=1S/C11H19NOS2/c1-3-5-6-9(4-2)7-12-10(13)8-15-11(12)14/h9H,3-8H2,1-2H3
InChIKeyOZBSCMAKAAMRRB-UHFFFAOYSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 42108550) is 3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=O)CSC1=S.
What is the InChIKey of 3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OZBSCMAKAAMRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS2/c1-3-5-6-9(4-2)7-12-10(13)8-15-11(12)14/h9H,3-8H2,1-2H3.
What are the key properties of 3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 245.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 42108550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).