(2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one

C25H30O2S2Si — CID 11123295

IUPAC(2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one
SMILESCC(C)(C)[Si](OC[C@H]1CC[C@H]([C@@H]2C=CC(=O)S2)S1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30O2S2Si/c1-25(2,3)30(20-10-6-4-7-11-20,21-12-8-5-9-13-21)27-18-19-14-15-22(28-19)23-16-17-24(26)29-23/h4-13,16-17,19,22-23H,14-15,18H2,1-3H3/t19-,22-,23+/m1/s1
InChIKeyQTXZEBKBGDKYNX-PTUXOGIPSA-N
MW454.73 g/mol
LogP5.03
Rot. Bonds6

About (2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one

(2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one (PubChem CID 11123295) has the molecular formula C25H30O2S2Si and a molecular weight of 454.73 g/mol. Its IUPAC name is (2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one.

Molecular Properties

Compound Name(2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one
PubChem CID11123295
Molecular FormulaC25H30O2S2Si
Molecular Weight454.73 g/mol
Exact Mass454.15
IUPAC Name(2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one
SMILESCC(C)(C)[Si](OC[C@H]1CC[C@H]([C@@H]2C=CC(=O)S2)S1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H30O2S2Si/c1-25(2,3)30(20-10-6-4-7-11-20,21-12-8-5-9-13-21)27-18-19-14-15-22(28-19)23-16-17-24(26)29-23/h4-13,16-17,19,22-23H,14-15,18H2,1-3H3/t19-,22-,23+/m1/s1
InChIKeyQTXZEBKBGDKYNX-PTUXOGIPSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.73
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one?
The IUPAC name of (2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one (CID 11123295) is (2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one.
What is the SMILES notation for (2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one?
The canonical SMILES for (2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one is CC(C)(C)[Si](OC[C@H]1CC[C@H]([C@@H]2C=CC(=O)S2)S1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one?
The InChIKey is QTXZEBKBGDKYNX-PTUXOGIPSA-N. The full InChI is InChI=1S/C25H30O2S2Si/c1-25(2,3)30(20-10-6-4-7-11-20,21-12-8-5-9-13-21)27-18-19-14-15-22(28-19)23-16-17-24(26)29-23/h4-13,16-17,19,22-23H,14-15,18H2,1-3H3/t19-,22-,23+/m1/s1.
What are the key properties of (2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one?
(2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one has a molecular weight of 454.73 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]-2H-thiophen-5-one is sourced from PubChem (CID 11123295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).