bis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane

C23H26Cl2NPS — CID 7039238

IUPACbis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane
SMILESC[C@@H]1C[C@H](C)CN(P(=S)(C=C(Cl)c2ccccc2)C=C(Cl)c2ccccc2)C1
InChIInChI=1S/C23H26Cl2NPS/c1-18-13-19(2)15-26(14-18)27(28,16-22(24)20-9-5-3-6-10-20)17-23(25)21-11-7-4-8-12-21/h3-12,16-19H,13-15H2,1-2H3/t18-,19+,27?
InChIKeyIEGVNRAPLIGAOC-WEWIIKPSSA-N
MW450.42 g/mol
LogP7.83
Rot. Bonds5

About bis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane

bis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane (PubChem CID 7039238) has the molecular formula C23H26Cl2NPS and a molecular weight of 450.42 g/mol. Its IUPAC name is bis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Namebis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane
PubChem CID7039238
Molecular FormulaC23H26Cl2NPS
Molecular Weight450.42 g/mol
Exact Mass449.09
IUPAC Namebis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane
SMILESC[C@@H]1C[C@H](C)CN(P(=S)(C=C(Cl)c2ccccc2)C=C(Cl)c2ccccc2)C1
InChIInChI=1S/C23H26Cl2NPS/c1-18-13-19(2)15-26(14-18)27(28,16-22(24)20-9-5-3-6-10-20)17-23(25)21-11-7-4-8-12-21/h3-12,16-19H,13-15H2,1-2H3/t18-,19+,27?
InChIKeyIEGVNRAPLIGAOC-WEWIIKPSSA-N
XLogP7.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane?
The IUPAC name of bis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane (CID 7039238) is bis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for bis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane?
The canonical SMILES for bis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane is C[C@@H]1C[C@H](C)CN(P(=S)(C=C(Cl)c2ccccc2)C=C(Cl)c2ccccc2)C1.
What is the InChIKey of bis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane?
The InChIKey is IEGVNRAPLIGAOC-WEWIIKPSSA-N. The full InChI is InChI=1S/C23H26Cl2NPS/c1-18-13-19(2)15-26(14-18)27(28,16-22(24)20-9-5-3-6-10-20)17-23(25)21-11-7-4-8-12-21/h3-12,16-19H,13-15H2,1-2H3/t18-,19+,27?.
What are the key properties of bis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane?
bis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane has a molecular weight of 450.42 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloro-2-phenylethenyl)-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 7039238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).