(3aR,7aR)-1,3-dimethyl-2-[(1R)-1-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole

C19H31N2OPS — CID 15142970

IUPAC(3aR,7aR)-1,3-dimethyl-2-[(1R)-1-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
SMILESCCCC[C@@H](OP1(=S)N(C)[C@@H]2CCCC[C@H]2N1C)c1ccccc1
InChIInChI=1S/C19H31N2OPS/c1-4-5-15-19(16-11-7-6-8-12-16)22-23(24)20(2)17-13-9-10-14-18(17)21(23)3/h6-8,11-12,17-19H,4-5,9-10,13-15H2,1-3H3/t17-,18-,19-/m1/s1
InChIKeyHENSEIZURSEFSK-GUDVDZBRSA-N
MW366.51 g/mol
LogP5.35
Rot. Bonds6

About (3aR,7aR)-1,3-dimethyl-2-[(1R)-1-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole

(3aR,7aR)-1,3-dimethyl-2-[(1R)-1-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole (PubChem CID 15142970) has the molecular formula C19H31N2OPS and a molecular weight of 366.51 g/mol. Its IUPAC name is (3aR,7aR)-1,3-dimethyl-2-[(1R)-1-phenylpentoxy]-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-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
PubChem CID15142970
Molecular FormulaC19H31N2OPS
Molecular Weight366.51 g/mol
Exact Mass366.19
IUPAC Name(3aR,7aR)-1,3-dimethyl-2-[(1R)-1-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
SMILESCCCC[C@@H](OP1(=S)N(C)[C@@H]2CCCC[C@H]2N1C)c1ccccc1
InChIInChI=1S/C19H31N2OPS/c1-4-5-15-19(16-11-7-6-8-12-16)22-23(24)20(2)17-13-9-10-14-18(17)21(23)3/h6-8,11-12,17-19H,4-5,9-10,13-15H2,1-3H3/t17-,18-,19-/m1/s1
InChIKeyHENSEIZURSEFSK-GUDVDZBRSA-N
XLogP5.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-1,3-dimethyl-2-[(1R)-1-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole with MolForge

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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-phenylprop-2-enoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
CID 23421675
(4R,5R)-2-[(1S)-3-chloro-1-phenylpropoxy]-1,3-dimethyl-4,5-diphenyl-2-sulfanylidene-1,3,2λ5-diazaphospholidine
CID 23421718
1-cyclobutylpentylbenzene
CID 90897767
[(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
(1R)-1-cyclohexyl-N-[(1R)-1-phenylbutoxy]pentan-1-amine
CID 10710619
(2R)-1-[(1S)-1-phenylbutoxy]-2-propylpiperidine
CID 10912755
(1S)-1-phenylpentan-1-ol
CID 6992754
hydroxy-oxo-(1-phenylpentoxy)phosphanium
CID 90299960
N-(1-phenylpentyl)cycloheptanamine
CID 43767069
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1,3-dimethyl-2-[(1R)-1-phenylpentoxy]-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-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole (CID 15142970) is (3aR,7aR)-1,3-dimethyl-2-[(1R)-1-phenylpentoxy]-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-phenylpentoxy]-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-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole is CCCC[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-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
The InChIKey is HENSEIZURSEFSK-GUDVDZBRSA-N. The full InChI is InChI=1S/C19H31N2OPS/c1-4-5-15-19(16-11-7-6-8-12-16)22-23(24)20(2)17-13-9-10-14-18(17)21(23)3/h6-8,11-12,17-19H,4-5,9-10,13-15H2,1-3H3/t17-,18-,19-/m1/s1.
What are the key properties of (3aR,7aR)-1,3-dimethyl-2-[(1R)-1-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
(3aR,7aR)-1,3-dimethyl-2-[(1R)-1-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole has a molecular weight of 366.51 g/mol, XLogP of 5.35, 6 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-phenylpentoxy]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole is sourced from PubChem (CID 15142970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).