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

C25H32O2S2Si — CID 10623703

IUPAC(5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one
SMILESCC(C)(C)[Si](OC[C@H]1CC[C@H]([C@@H]2CCC(=O)S2)S1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32O2S2Si/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/h4-13,19,22-23H,14-18H2,1-3H3/t19-,22-,23+/m1/s1
InChIKeyANSYCJDSULQUNW-PTUXOGIPSA-N
MW456.75 g/mol
LogP5.25
Rot. Bonds6

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

(5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one (PubChem CID 10623703) has the molecular formula C25H32O2S2Si and a molecular weight of 456.75 g/mol. Its IUPAC name is (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one
PubChem CID10623703
Molecular FormulaC25H32O2S2Si
Molecular Weight456.75 g/mol
Exact Mass456.16
IUPAC Name(5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one
SMILESCC(C)(C)[Si](OC[C@H]1CC[C@H]([C@@H]2CCC(=O)S2)S1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32O2S2Si/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/h4-13,19,22-23H,14-18H2,1-3H3/t19-,22-,23+/m1/s1
InChIKeyANSYCJDSULQUNW-PTUXOGIPSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 55.25
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 (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one?
The IUPAC name of (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one (CID 10623703) is (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one.
What is the SMILES notation for (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one?
The canonical SMILES for (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one is CC(C)(C)[Si](OC[C@H]1CC[C@H]([C@@H]2CCC(=O)S2)S1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one?
The InChIKey is ANSYCJDSULQUNW-PTUXOGIPSA-N. The full InChI is InChI=1S/C25H32O2S2Si/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/h4-13,19,22-23H,14-18H2,1-3H3/t19-,22-,23+/m1/s1.
What are the key properties of (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one?
(5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one has a molecular weight of 456.75 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]thiolan-2-yl]thiolan-2-one is sourced from PubChem (CID 10623703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).