(3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one

C14H23NO2S2 — CID 59644064

IUPAC(3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one
SMILESC=CCCC[C@@H](O)CC(=O)N1C(=S)SC[C@H]1C(C)C
InChIInChI=1S/C14H23NO2S2/c1-4-5-6-7-11(16)8-13(17)15-12(10(2)3)9-19-14(15)18/h4,10-12,16H,1,5-9H2,2-3H3/t11-,12+/m1/s1
InChIKeyHWXDSJAOZSFNQQ-NEPJUHHUSA-N
MW301.48 g/mol
LogP2.98
Rot. Bonds7

About (3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one

(3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one (PubChem CID 59644064) has the molecular formula C14H23NO2S2 and a molecular weight of 301.48 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one
PubChem CID59644064
Molecular FormulaC14H23NO2S2
Molecular Weight301.48 g/mol
Exact Mass301.12
IUPAC Name(3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one
SMILESC=CCCC[C@@H](O)CC(=O)N1C(=S)SC[C@H]1C(C)C
InChIInChI=1S/C14H23NO2S2/c1-4-5-6-7-11(16)8-13(17)15-12(10(2)3)9-19-14(15)18/h4,10-12,16H,1,5-9H2,2-3H3/t11-,12+/m1/s1
InChIKeyHWXDSJAOZSFNQQ-NEPJUHHUSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one?
The IUPAC name of (3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one (CID 59644064) is (3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one.
What is the SMILES notation for (3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one?
The canonical SMILES for (3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one is C=CCCC[C@@H](O)CC(=O)N1C(=S)SC[C@H]1C(C)C.
What is the InChIKey of (3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one?
The InChIKey is HWXDSJAOZSFNQQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H23NO2S2/c1-4-5-6-7-11(16)8-13(17)15-12(10(2)3)9-19-14(15)18/h4,10-12,16H,1,5-9H2,2-3H3/t11-,12+/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one?
(3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one has a molecular weight of 301.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-[(4R)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]oct-7-en-1-one is sourced from PubChem (CID 59644064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).