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

C21H41NO2S2Si — CID 11362469

IUPAC(2S,3R)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one
SMILESCCCCC[C@@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C21H41NO2S2Si/c1-8-12-13-14-19(24-27(9-2,10-3)11-4)17(7)20(23)22-18(16(5)6)15-26-21(22)25/h16-19H,8-15H2,1-7H3/t17-,18+,19+/m0/s1
InChIKeyZOGNCJIOSLHNDF-IPMKNSEASA-N
MW431.78 g/mol
LogP6.48
Rot. Bonds12

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

(2S,3R)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one (PubChem CID 11362469) has the molecular formula C21H41NO2S2Si and a molecular weight of 431.78 g/mol. Its IUPAC name is (2S,3R)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one
PubChem CID11362469
Molecular FormulaC21H41NO2S2Si
Molecular Weight431.78 g/mol
Exact Mass431.23
IUPAC Name(2S,3R)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one
SMILESCCCCC[C@@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C
InChIInChI=1S/C21H41NO2S2Si/c1-8-12-13-14-19(24-27(9-2,10-3)11-4)17(7)20(23)22-18(16(5)6)15-26-21(22)25/h16-19H,8-15H2,1-7H3/t17-,18+,19+/m0/s1
InChIKeyZOGNCJIOSLHNDF-IPMKNSEASA-N
XLogP6.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.78
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one?
The IUPAC name of (2S,3R)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one (CID 11362469) is (2S,3R)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one.
What is the SMILES notation for (2S,3R)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one?
The canonical SMILES for (2S,3R)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one is CCCCC[C@@H](O[Si](CC)(CC)CC)[C@H](C)C(=O)N1C(=S)SC[C@@H]1C(C)C.
What is the InChIKey of (2S,3R)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one?
The InChIKey is ZOGNCJIOSLHNDF-IPMKNSEASA-N. The full InChI is InChI=1S/C21H41NO2S2Si/c1-8-12-13-14-19(24-27(9-2,10-3)11-4)17(7)20(23)22-18(16(5)6)15-26-21(22)25/h16-19H,8-15H2,1-7H3/t17-,18+,19+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one?
(2S,3R)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one has a molecular weight of 431.78 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-triethylsilyloxyoctan-1-one is sourced from PubChem (CID 11362469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).