[(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane

C26H26P2S — CID 101214768

IUPAC[(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane
SMILESCC1=C(C)[C@@H]2[C@@H](P(c3ccccc3)c3ccccc3)C[C@H]1[P+]2([S-])c1ccccc1
InChIInChI=1S/C26H26P2S/c1-19-20(2)26-24(18-25(19)28(26,29)23-16-10-5-11-17-23)27(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17,24-26H,18H2,1-2H3/t24-,25+,26+,28?/m0/s1
InChIKeyHSCCRAJPHOMOKY-JXLSGYPFSA-N
MW432.51 g/mol
LogP5.78
Rot. Bonds4

About [(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane

[(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane (PubChem CID 101214768) has the molecular formula C26H26P2S and a molecular weight of 432.51 g/mol. Its IUPAC name is [(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane
PubChem CID101214768
Molecular FormulaC26H26P2S
Molecular Weight432.51 g/mol
Exact Mass432.12
IUPAC Name[(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane
SMILESCC1=C(C)[C@@H]2[C@@H](P(c3ccccc3)c3ccccc3)C[C@H]1[P+]2([S-])c1ccccc1
InChIInChI=1S/C26H26P2S/c1-19-20(2)26-24(18-25(19)28(26,29)23-16-10-5-11-17-23)27(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17,24-26H,18H2,1-2H3/t24-,25+,26+,28?/m0/s1
InChIKeyHSCCRAJPHOMOKY-JXLSGYPFSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze [(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane?
The IUPAC name of [(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane (CID 101214768) is [(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane.
What is the SMILES notation for [(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane?
The canonical SMILES for [(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane is CC1=C(C)[C@@H]2[C@@H](P(c3ccccc3)c3ccccc3)C[C@H]1[P+]2([S-])c1ccccc1.
What is the InChIKey of [(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane?
The InChIKey is HSCCRAJPHOMOKY-JXLSGYPFSA-N. The full InChI is InChI=1S/C26H26P2S/c1-19-20(2)26-24(18-25(19)28(26,29)23-16-10-5-11-17-23)27(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-17,24-26H,18H2,1-2H3/t24-,25+,26+,28?/m0/s1.
What are the key properties of [(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane?
[(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane has a molecular weight of 432.51 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-5,6-dimethyl-7-phenyl-7-sulfido-7-phosphoniabicyclo[2.2.1]hept-5-en-2-yl]-diphenylphosphane is sourced from PubChem (CID 101214768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).