(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one

C25H41NO2S2Si — CID 11454441

IUPAC(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one
SMILESCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H41NO2S2Si/c1-8-9-11-16-22(28-31(6,7)25(3,4)5)19(2)23(27)26-21(18-30-24(26)29)17-20-14-12-10-13-15-20/h10,12-15,19,21-22H,8-9,11,16-18H2,1-7H3/t19-,21-,22+/m0/s1
InChIKeyQQBPQZCNXVGGBA-ILWGZMRPSA-N
MW479.83 g/mol
LogP7.06
Rot. Bonds10

About (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one

(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one (PubChem CID 11454441) has the molecular formula C25H41NO2S2Si and a molecular weight of 479.83 g/mol. Its IUPAC name is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one.

Molecular Properties

Compound Name(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one
PubChem CID11454441
Molecular FormulaC25H41NO2S2Si
Molecular Weight479.83 g/mol
Exact Mass479.23
IUPAC Name(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one
SMILESCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H41NO2S2Si/c1-8-9-11-16-22(28-31(6,7)25(3,4)5)19(2)23(27)26-21(18-30-24(26)29)17-20-14-12-10-13-15-20/h10,12-15,19,21-22H,8-9,11,16-18H2,1-7H3/t19-,21-,22+/m0/s1
InChIKeyQQBPQZCNXVGGBA-ILWGZMRPSA-N
XLogP7.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.83
LogP ≤ 57.06
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)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one?
The IUPAC name of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one (CID 11454441) is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one.
What is the SMILES notation for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one?
The canonical SMILES for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one is CCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)N1C(=S)SC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one?
The InChIKey is QQBPQZCNXVGGBA-ILWGZMRPSA-N. The full InChI is InChI=1S/C25H41NO2S2Si/c1-8-9-11-16-22(28-31(6,7)25(3,4)5)19(2)23(27)26-21(18-30-24(26)29)17-20-14-12-10-13-15-20/h10,12-15,19,21-22H,8-9,11,16-18H2,1-7H3/t19-,21-,22+/m0/s1.
What are the key properties of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one?
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one has a molecular weight of 479.83 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloctan-1-one is sourced from PubChem (CID 11454441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).