(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

C17H25N2OPS — CID 23421675

IUPAC(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
SMILESC=C[C@@H](OP1(=S)N(C)[C@@H]2CCCC[C@H]2N1C)c1ccccc1
InChIInChI=1S/C17H25N2OPS/c1-4-17(14-10-6-5-7-11-14)20-21(22)18(2)15-12-8-9-13-16(15)19(21)3/h4-7,10-11,15-17H,1,8-9,12-13H2,2-3H3/t15-,16-,17-/m1/s1
InChIKeyFAYHLLDMONOZBG-BRWVUGGUSA-N
MW336.44 g/mol
LogP4.34
Rot. Bonds4

About (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

(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 (PubChem CID 23421675) has the molecular formula C17H25N2OPS and a molecular weight of 336.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23421675
Molecular FormulaC17H25N2OPS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC Name(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
SMILESC=C[C@@H](OP1(=S)N(C)[C@@H]2CCCC[C@H]2N1C)c1ccccc1
InChIInChI=1S/C17H25N2OPS/c1-4-17(14-10-6-5-7-11-14)20-21(22)18(2)15-12-8-9-13-16(15)19(21)3/h4-7,10-11,15-17H,1,8-9,12-13H2,2-3H3/t15-,16-,17-/m1/s1
InChIKeyFAYHLLDMONOZBG-BRWVUGGUSA-N
XLogP4.34
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 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)-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-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
CID 23421674
1-methoxyprop-2-enylbenzene
CID 11029990
1-phenoxyprop-2-enylbenzene
CID 11735962
[(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)-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
CID 177443769
CID 177443769
1-ethenylperoxyprop-2-enylbenzene
CID 88766923
1-methoxy-3-(1-phenylprop-2-enoxy)benzene
CID 68585069
1-[1-[1-(1-phenylprop-2-enoxy)ethylsulfanyl]ethoxy]prop-2-enylbenzene
CID 19001747
(1R)-2-[(2R)-1-methylpiperidin-2-yl]-1-phenylethanol;hydrochloride
CID 24842687

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H](OP1(=S)N(C)[C@@H]2CCCC[C@H]2N1C)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is FAYHLLDMONOZBG-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H25N2OPS/c1-4-17(14-10-6-5-7-11-14)20-21(22)18(2)15-12-8-9-13-16(15)19(21)3/h4-7,10-11,15-17H,1,8-9,12-13H2,2-3H3/t15-,16-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.44 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23421675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).