[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane

C52H93IN2O4S3Si2 — CID 161353276

IUPAC[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CI)CC[C@@H]12.S.[H]N=[S@@](C)(=O)c1ccccc1.[H]N=[S@](=O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C)c1ccccc1
InChIInChI=1S/C26H45NO2SSi.C19H37IOSi.C7H9NOS.H2S/c1-6-31(7-2,8-3)29-25-15-12-19-26(5)23(16-17-24(25)26)21(4)18-20-30(27,28)22-13-10-9-11-14-22;1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19;1-10(8,9)7-5-3-2-4-6-7;/h9-11,13-14,21,23-25,27H,6-8,12,15-20H2,1-5H3;15-18H,6-14H2,1-5H3;2-6,8H,1H3;1H2/t21-,23-,24+,25+,26-,30+;15-,16-,17+,18+,19-;10-;/m110./s1
InChIKeyVOEXPXHATYNUTB-GGAFQTRISA-N
MW1089.60 g/mol
LogP16.22
Rot. Bonds18

About [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane

[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane (PubChem CID 161353276) has the molecular formula C52H93IN2O4S3Si2 and a molecular weight of 1089.60 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane
PubChem CID161353276
Molecular FormulaC52H93IN2O4S3Si2
Molecular Weight1089.60 g/mol
Exact Mass1088.49
IUPAC Name[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CI)CC[C@@H]12.S.[H]N=[S@@](C)(=O)c1ccccc1.[H]N=[S@](=O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C)c1ccccc1
InChIInChI=1S/C26H45NO2SSi.C19H37IOSi.C7H9NOS.H2S/c1-6-31(7-2,8-3)29-25-15-12-19-26(5)23(16-17-24(25)26)21(4)18-20-30(27,28)22-13-10-9-11-14-22;1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19;1-10(8,9)7-5-3-2-4-6-7;/h9-11,13-14,21,23-25,27H,6-8,12,15-20H2,1-5H3;15-18H,6-14H2,1-5H3;2-6,8H,1H3;1H2/t21-,23-,24+,25+,26-,30+;15-,16-,17+,18+,19-;10-;/m110./s1
InChIKeyVOEXPXHATYNUTB-GGAFQTRISA-N
XLogP16.22
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.60
LogP ≤ 516.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane with MolForge

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Related Compounds

[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 58696807
(1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 159562349
(1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene
CID 133268447
(3S)-3-[(1R,3aR,4S)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butan-1-ol
CID 70991775
(3R)-3-[(3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal
CID 140609927
4-[(1R,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanenitrile
CID 174053985
6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 70935610
6-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 140656100
[(6S)-6-[(1S,3aS,4S,7aS)-4-(benzenesulfonyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
CID 101088606
7-[(1R,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-ethyl-3-hydroxyoctan-4-one
CID 140656104
tert-butyl-[[(4S)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy]-dimethylsilane
CID 58672922
(3R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-methylheptan-2-ol
CID 70475423

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane?
The IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane (CID 161353276) is [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane.
What is the SMILES notation for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane?
The canonical SMILES for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)CI)CC[C@@H]12.S.[H]N=[S@@](C)(=O)c1ccccc1.[H]N=[S@](=O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C)c1ccccc1.
What is the InChIKey of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane?
The InChIKey is VOEXPXHATYNUTB-GGAFQTRISA-N. The full InChI is InChI=1S/C26H45NO2SSi.C19H37IOSi.C7H9NOS.H2S/c1-6-31(7-2,8-3)29-25-15-12-19-26(5)23(16-17-24(25)26)21(4)18-20-30(27,28)22-13-10-9-11-14-22;1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19;1-10(8,9)7-5-3-2-4-6-7;/h9-11,13-14,21,23-25,27H,6-8,12,15-20H2,1-5H3;15-18H,6-14H2,1-5H3;2-6,8H,1H3;1H2/t21-,23-,24+,25+,26-,30+;15-,16-,17+,18+,19-;10-;/m110./s1.
What are the key properties of [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane?
[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane has a molecular weight of 1089.60 g/mol, XLogP of 16.22, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(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;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane is sourced from PubChem (CID 161353276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).