1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea

C30H38N2O3SSi — CID 71608774

About 1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea

1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea (PubChem CID 71608774) has the molecular formula C30H38N2O3SSi and a molecular weight of 534.80 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea.

Molecular Properties

• Compound Name: 1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea
• PubChem CID: 71608774
• Molecular Formula: C30H38N2O3SSi
• Molecular Weight: 534.80 g/mol
• Exact Mass: 534.24
• IUPAC Name: 1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea
• SMILES: CC(C)(C)[S@@](=O)NC(=O)N[C@H]1c2ccccc2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C30H38N2O3SSi/c1-29(2,3)36(34)32-28(33)31-27-25-20-14-13-15-22(25)21-26(27)35-37(30(4,5)6,23-16-9-7-10-17-23)24-18-11-8-12-19-24/h7-20,26-27H,21H2,1-6H3,(H2,31,32,33)/t26-,27+,36-/m1/s1
• InChIKey: MWBHLVICWWLWBA-IGHHUVOLSA-N
• XLogP: 4.99
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.80
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea?

The IUPAC name of 1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea (CID 71608774) is 1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea.

What is the SMILES notation for 1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea?

The canonical SMILES for 1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea is CC(C)(C)[S@@](=O)NC(=O)N[C@H]1c2ccccc2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of 1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea?

The InChIKey is MWBHLVICWWLWBA-IGHHUVOLSA-N. The full InChI is InChI=1S/C30H38N2O3SSi/c1-29(2,3)36(34)32-28(33)31-27-25-20-14-13-15-22(25)21-26(27)35-37(30(4,5)6,23-16-9-7-10-17-23)24-18-11-8-12-19-24/h7-20,26-27H,21H2,1-6H3,(H2,31,32,33)/t26-,27+,36-/m1/s1.

What are the key properties of 1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea?

1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea has a molecular weight of 534.80 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydro-1H-inden-1-yl]-3-[(R)-tert-butylsulfinyl]urea is sourced from PubChem (CID 71608774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).