[(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

C22H41N2OPSSi2 — CID 23421748

IUPAC[(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
SMILESC[C@H](OP1(=S)N(C[Si](C)(C)C)[C@@H]2CCCC[C@H]2N1C[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C22H41N2OPSSi2/c1-19(20-13-9-8-10-14-20)25-26(27)23(17-28(2,3)4)21-15-11-12-16-22(21)24(26)18-29(5,6)7/h8-10,13-14,19,21-22H,11-12,15-18H2,1-7H3/t19-,21+,22+/m0/s1
InChIKeyDDXQHOMWAIUNKV-KSEOMHKRSA-N
MW468.80 g/mol
LogP6.67
Rot. Bonds7

About [(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

[(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 (PubChem CID 23421748) has the molecular formula C22H41N2OPSSi2 and a molecular weight of 468.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23421748
Molecular FormulaC22H41N2OPSSi2
Molecular Weight468.80 g/mol
Exact Mass468.22
IUPAC Name[(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
SMILESC[C@H](OP1(=S)N(C[Si](C)(C)C)[C@@H]2CCCC[C@H]2N1C[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C22H41N2OPSSi2/c1-19(20-13-9-8-10-14-20)25-26(27)23(17-28(2,3)4)21-15-11-12-16-22(21)24(26)18-29(5,6)7/h8-10,13-14,19,21-22H,11-12,15-18H2,1-7H3/t19-,21+,22+/m0/s1
InChIKeyDDXQHOMWAIUNKV-KSEOMHKRSA-N
XLogP6.67
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 56.67
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'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(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)-1,3-dimethyl-2-[(1R)-1-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
CID 15142970
(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-(cyclopentylmethoxy)ethylbenzene
CID 90167891
methyl (2S)-2-[[(3aR,7aR)-1,3-bis(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]oxy]-2-phenylacetate
CID 23421765
trimethyl(1-phenylethoxy)silane
CID 519015
1-(1-phenylethoxy)piperidin-4-ol
CID 141020103
N-[[1-(1-phenylethoxy)cyclohexyl]methyl]cyclopropanamine
CID 62107393
oxan-2-yl-bis(1-phenylethoxy)silane
CID 123971198
1-bromo-2-(1-phenylethoxy)cycloheptane
CID 55193248
[(1S)-1-cyclopentylethyl]benzene
CID 102346711

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[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-phenylethoxy]-2-sulfanylidene-3-(trimethylsilylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-1-yl]methyl-trimethylsilane?
The InChIKey is DDXQHOMWAIUNKV-KSEOMHKRSA-N. The full InChI is InChI=1S/C22H41N2OPSSi2/c1-19(20-13-9-8-10-14-20)25-26(27)23(17-28(2,3)4)21-15-11-12-16-22(21)24(26)18-29(5,6)7/h8-10,13-14,19,21-22H,11-12,15-18H2,1-7H3/t19-,21+,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 468.80 g/mol, XLogP of 6.67, 7 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-phenylethoxy]-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 23421748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).