(2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one

C15H27NO2S2 — CID 11244041

IUPAC(2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one
SMILESCCCCC[C@@H](O)[C@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C15H27NO2S2/c1-5-6-7-8-13(17)11(4)14(18)16-12(10(2)3)9-20-15(16)19/h10-13,17H,5-9H2,1-4H3/t11-,12+,13+/m0/s1
InChIKeyAOSVWLAHSWKUKC-YNEHKIRRSA-N
MW317.52 g/mol
LogP3.45
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one

(2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one (PubChem CID 11244041) has the molecular formula C15H27NO2S2 and a molecular weight of 317.52 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one
PubChem CID11244041
Molecular FormulaC15H27NO2S2
Molecular Weight317.52 g/mol
Exact Mass317.15
IUPAC Name(2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one
SMILESCCCCC[C@@H](O)[C@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C15H27NO2S2/c1-5-6-7-8-13(17)11(4)14(18)16-12(10(2)3)9-20-15(16)19/h10-13,17H,5-9H2,1-4H3/t11-,12+,13+/m0/s1
InChIKeyAOSVWLAHSWKUKC-YNEHKIRRSA-N
XLogP3.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one?
The IUPAC name of (2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one (CID 11244041) is (2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one?
The canonical SMILES for (2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one is CCCCC[C@@H](O)[C@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C.
What is the InChIKey of (2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one?
The InChIKey is AOSVWLAHSWKUKC-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H27NO2S2/c1-5-6-7-8-13(17)11(4)14(18)16-12(10(2)3)9-20-15(16)19/h10-13,17H,5-9H2,1-4H3/t11-,12+,13+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one?
(2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one has a molecular weight of 317.52 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]octan-1-one is sourced from PubChem (CID 11244041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).