[(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane

C24H45N2OPSSi2 — CID 23421756

IUPAC[(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane
SMILESCCC[C@H](OP1(=S)N(C[Si](C)(C)C)[C@@H]2CCCC[C@H]2N1C[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C24H45N2OPSSi2/c1-8-14-24(21-15-10-9-11-16-21)27-28(29)25(19-30(2,3)4)22-17-12-13-18-23(22)26(28)20-31(5,6)7/h9-11,15-16,22-24H,8,12-14,17-20H2,1-7H3/t22-,23-,24+/m1/s1
InChIKeySPCWHKMAYHJSAB-SMIHKQSGSA-N
MW496.85 g/mol
LogP7.45
Rot. Bonds9

About [(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane

[(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane (PubChem CID 23421756) has the molecular formula C24H45N2OPSSi2 and a molecular weight of 496.85 g/mol. Its IUPAC name is [(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane.

Molecular Properties

Compound Name[(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane
PubChem CID23421756
Molecular FormulaC24H45N2OPSSi2
Molecular Weight496.85 g/mol
Exact Mass496.25
IUPAC Name[(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane
SMILESCCC[C@H](OP1(=S)N(C[Si](C)(C)C)[C@@H]2CCCC[C@H]2N1C[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C24H45N2OPSSi2/c1-8-14-24(21-15-10-9-11-16-21)27-28(29)25(19-30(2,3)4)22-17-12-13-18-23(22)26(28)20-31(5,6)7/h9-11,15-16,22-24H,8,12-14,17-20H2,1-7H3/t22-,23-,24+/m1/s1
InChIKeySPCWHKMAYHJSAB-SMIHKQSGSA-N
XLogP7.45
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,7aR)-2-[(1R)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane
CID 23421755
[(3aR,7aR)-2-[(1S)-1-phenylethoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane
CID 23421748
(3aR,7aR)-1,3-dimethyl-2-[(1R)-1-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
CID 15142970
(2R)-1-[(1S)-1-phenylbutoxy]-2-propylpiperidine
CID 10912755
(1R)-1-cyclohexyl-N-[(1R)-1-phenylbutoxy]pentan-1-amine
CID 10710619
(2S)-2-phenyl-1-[(1S)-1-phenylbutoxy]-2,3,4,7-tetrahydroazepine
CID 11067216
(2R)-2-(2-methylpropyl)-1-[(1S)-1-phenylbutoxy]pyrrolidine
CID 11129540
(4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
CID 23421718
(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane
CID 124508039
(3aR,7aR)-1,3-dimethyl-2-[(1R)-1-phenylprop-2-enoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
CID 23421675
1-cyclobutylpentylbenzene
CID 90897767
CID 19876403
CID 19876403

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane?
The IUPAC name of [(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane (CID 23421756) is [(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane.
What is the SMILES notation for [(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane?
The canonical SMILES for [(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane is CCC[C@H](OP1(=S)N(C[Si](C)(C)C)[C@@H]2CCCC[C@H]2N1C[Si](C)(C)C)c1ccccc1.
What is the InChIKey of [(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane?
The InChIKey is SPCWHKMAYHJSAB-SMIHKQSGSA-N. The full InChI is InChI=1S/C24H45N2OPSSi2/c1-8-14-24(21-15-10-9-11-16-21)27-28(29)25(19-30(2,3)4)22-17-12-13-18-23(22)26(28)20-31(5,6)7/h9-11,15-16,22-24H,8,12-14,17-20H2,1-7H3/t22-,23-,24+/m1/s1.
What are the key properties of [(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane?
[(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane has a molecular weight of 496.85 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-[(1S)-1-phenylbutoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane is sourced from PubChem (CID 23421756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).