N-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide

C35H44NOPS2 — CID 156766974

IUPACN-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC1=C(c2ccccc2)[P@]2(=S)C[C@]1(C)[C@H](c1ccccc1)C2C(NS(=O)C(C)(C)C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C35H44NOPS2/c1-24-31(27-17-13-10-14-18-27)38(39)23-35(24,8)29(25-15-11-9-12-16-25)32(38)30(36-40(37)34(5,6)7)26-19-21-28(22-20-26)33(2,3)4/h9-22,29-30,32,36H,23H2,1-8H3/t29-,30?,32?,35+,38-,40?/m1/s1
InChIKeyJMEOVIGYWMBYIU-WKFJFWSASA-N
MW589.85 g/mol
LogP9.17
Rot. Bonds6

About N-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide

N-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 156766974) has the molecular formula C35H44NOPS2 and a molecular weight of 589.85 g/mol. Its IUPAC name is N-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID156766974
Molecular FormulaC35H44NOPS2
Molecular Weight589.85 g/mol
Exact Mass589.26
IUPAC NameN-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC1=C(c2ccccc2)[P@]2(=S)C[C@]1(C)[C@H](c1ccccc1)C2C(NS(=O)C(C)(C)C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C35H44NOPS2/c1-24-31(27-17-13-10-14-18-27)38(39)23-35(24,8)29(25-15-11-9-12-16-25)32(38)30(36-40(37)34(5,6)7)26-19-21-28(22-20-26)33(2,3)4/h9-22,29-30,32,36H,23H2,1-8H3/t29-,30?,32?,35+,38-,40?/m1/s1
InChIKeyJMEOVIGYWMBYIU-WKFJFWSASA-N
XLogP9.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.85
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide (CID 156766974) is N-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide is CC1=C(c2ccccc2)[P@]2(=S)C[C@]1(C)[C@H](c1ccccc1)C2C(NS(=O)C(C)(C)C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is JMEOVIGYWMBYIU-WKFJFWSASA-N. The full InChI is InChI=1S/C35H44NOPS2/c1-24-31(27-17-13-10-14-18-27)38(39)23-35(24,8)29(25-15-11-9-12-16-25)32(38)30(36-40(37)34(5,6)7)26-19-21-28(22-20-26)33(2,3)4/h9-22,29-30,32,36H,23H2,1-8H3/t29-,30?,32?,35+,38-,40?/m1/s1.
What are the key properties of N-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide?
N-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 589.85 g/mol, XLogP of 9.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-tert-butylphenyl)-[(1S,3S,4R)-4,5-dimethyl-3,6-diphenyl-1-sulfanylidene-1λ5-phosphabicyclo[2.2.1]hept-5-en-2-yl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 156766974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).