(S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol

C28H34O3SSi — CID 10096633

IUPAC(S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol
SMILESCC(C)(C)[Si](O[C@H]1CC[S@](=O)[C@H]([C@@H](O)c2ccccc2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34O3SSi/c1-28(2,3)33(24-15-9-5-10-16-24,25-17-11-6-12-18-25)31-23-19-20-32(30)26(21-23)27(29)22-13-7-4-8-14-22/h4-18,23,26-27,29H,19-21H2,1-3H3/t23-,26-,27-,32-/m0/s1
InChIKeyIAZANODMCQVAOI-SZJRFEEZSA-N
MW478.73 g/mol
LogP4.58
Rot. Bonds6

About (S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol

(S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol (PubChem CID 10096633) has the molecular formula C28H34O3SSi and a molecular weight of 478.73 g/mol. Its IUPAC name is (S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol
PubChem CID10096633
Molecular FormulaC28H34O3SSi
Molecular Weight478.73 g/mol
Exact Mass478.20
IUPAC Name(S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol
SMILESCC(C)(C)[Si](O[C@H]1CC[S@](=O)[C@H]([C@@H](O)c2ccccc2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34O3SSi/c1-28(2,3)33(24-15-9-5-10-16-24,25-17-11-6-12-18-25)31-23-19-20-32(30)26(21-23)27(29)22-13-7-4-8-14-22/h4-18,23,26-27,29H,19-21H2,1-3H3/t23-,26-,27-,32-/m0/s1
InChIKeyIAZANODMCQVAOI-SZJRFEEZSA-N
XLogP4.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.73
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol?
The IUPAC name of (S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol (CID 10096633) is (S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol.
What is the SMILES notation for (S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol?
The canonical SMILES for (S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol is CC(C)(C)[Si](O[C@H]1CC[S@](=O)[C@H]([C@@H](O)c2ccccc2)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol?
The InChIKey is IAZANODMCQVAOI-SZJRFEEZSA-N. The full InChI is InChI=1S/C28H34O3SSi/c1-28(2,3)33(24-15-9-5-10-16-24,25-17-11-6-12-18-25)31-23-19-20-32(30)26(21-23)27(29)22-13-7-4-8-14-22/h4-18,23,26-27,29H,19-21H2,1-3H3/t23-,26-,27-,32-/m0/s1.
What are the key properties of (S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol?
(S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol has a molecular weight of 478.73 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol is sourced from PubChem (CID 10096633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).