[(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane

C33H60F2INO2SSi2 — CID 90735158

IUPAC[(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)N=S(=O)(c1ccccc1)C(C)(F)F.CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CI)CC[C@@H]12
InChIInChI=1S/C19H37IOSi.C14H23F2NOSSi/c1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19;1-13(2,3)20(5,6)17-19(18,14(4,15)16)12-10-8-7-9-11-12/h15-18H,6-14H2,1-5H3;7-11H,1-6H3/t15-,16-,17+,18+,19-;/m1./s1
InChIKeyLISZRBZHXOWFBC-SZBSCLBXSA-N
MW755.99 g/mol
LogP11.80
Rot. Bonds10

About [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane

[(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane (PubChem CID 90735158) has the molecular formula C33H60F2INO2SSi2 and a molecular weight of 755.99 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane
PubChem CID90735158
Molecular FormulaC33H60F2INO2SSi2
Molecular Weight755.99 g/mol
Exact Mass755.29
IUPAC Name[(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)N=S(=O)(c1ccccc1)C(C)(F)F.CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CI)CC[C@@H]12
InChIInChI=1S/C19H37IOSi.C14H23F2NOSSi/c1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19;1-13(2,3)20(5,6)17-19(18,14(4,15)16)12-10-8-7-9-11-12/h15-18H,6-14H2,1-5H3;7-11H,1-6H3/t15-,16-,17+,18+,19-;/m1./s1
InChIKeyLISZRBZHXOWFBC-SZBSCLBXSA-N
XLogP11.80
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.99
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane?
The IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane (CID 90735158) is [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane.
What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane is CC(C)(C)[Si](C)(C)N=S(=O)(c1ccccc1)C(C)(F)F.CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CI)CC[C@@H]12.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane?
The InChIKey is LISZRBZHXOWFBC-SZBSCLBXSA-N. The full InChI is InChI=1S/C19H37IOSi.C14H23F2NOSSi/c1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19;1-13(2,3)20(5,6)17-19(18,14(4,15)16)12-10-8-7-9-11-12/h15-18H,6-14H2,1-5H3;7-11H,1-6H3/t15-,16-,17+,18+,19-;/m1./s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane?
[(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane has a molecular weight of 755.99 g/mol, XLogP of 11.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;tert-butyl-[(1,1-difluoroethyl-oxo-phenyl-λ6-sulfanylidene)amino]-dimethylsilane is sourced from PubChem (CID 90735158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).