(2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol

C20H40OS4Si — CID 101388822

About (2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol

(2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol (PubChem CID 101388822) has the molecular formula C20H40OS4Si and a molecular weight of 452.89 g/mol. Its IUPAC name is (2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol
• PubChem CID: 101388822
• Molecular Formula: C20H40OS4Si
• Molecular Weight: 452.89 g/mol
• Exact Mass: 452.17
• IUPAC Name: (2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol
• SMILES: CC(C)C1(C[C@H](O)CC2([Si](C)(C)C(C)(C)C)SCCCS2)SCCCS1
• InChI: InChI=1S/C20H40OS4Si/c1-16(2)19(22-10-8-11-23-19)14-17(21)15-20(24-12-9-13-25-20)26(6,7)18(3,4)5/h16-17,21H,8-15H2,1-7H3/t17-/m0/s1
• InChIKey: FUNKJFBYEDCVOP-KRWDZBQOSA-N
• XLogP: 6.96
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.89
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol?

The IUPAC name of (2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol (CID 101388822) is (2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol.

What is the SMILES notation for (2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol?

The canonical SMILES for (2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol is CC(C)C1(C[C@H](O)CC2([Si](C)(C)C(C)(C)C)SCCCS2)SCCCS1.

What is the InChIKey of (2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol?

The InChIKey is FUNKJFBYEDCVOP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H40OS4Si/c1-16(2)19(22-10-8-11-23-19)14-17(21)15-20(24-12-9-13-25-20)26(6,7)18(3,4)5/h16-17,21H,8-15H2,1-7H3/t17-/m0/s1.

What are the key properties of (2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol?

(2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol has a molecular weight of 452.89 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[tert-butyl(dimethyl)silyl]-1,3-dithian-2-yl]-3-(2-propan-2-yl-1,3-dithian-2-yl)propan-2-ol is sourced from PubChem (CID 101388822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).