[(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane

C22H31OPS — CID 10619433

IUPAC[(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane
SMILESCC(C)[C@@H](SC(C)(C)C)[C@H](C)OP(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H31OPS/c1-17(2)21(25-22(4,5)6)18(3)23-24(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-18,21H,1-6H3/t18-,21+/m0/s1
InChIKeyWIBBUKINFXPZIG-GHTZIAJQSA-N
MW374.53 g/mol
LogP6.00
Rot. Bonds7

About [(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane

[(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane (PubChem CID 10619433) has the molecular formula C22H31OPS and a molecular weight of 374.53 g/mol. Its IUPAC name is [(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane.

Molecular Properties

Compound Name[(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane
PubChem CID10619433
Molecular FormulaC22H31OPS
Molecular Weight374.53 g/mol
Exact Mass374.18
IUPAC Name[(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane
SMILESCC(C)[C@@H](SC(C)(C)C)[C@H](C)OP(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H31OPS/c1-17(2)21(25-22(4,5)6)18(3)23-24(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-18,21H,1-6H3/t18-,21+/m0/s1
InChIKeyWIBBUKINFXPZIG-GHTZIAJQSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 56.00
H-Bond Donors ≤ 50
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 [(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane?
The IUPAC name of [(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane (CID 10619433) is [(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane.
What is the SMILES notation for [(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane?
The canonical SMILES for [(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane is CC(C)[C@@H](SC(C)(C)C)[C@H](C)OP(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane?
The InChIKey is WIBBUKINFXPZIG-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H31OPS/c1-17(2)21(25-22(4,5)6)18(3)23-24(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-18,21H,1-6H3/t18-,21+/m0/s1.
What are the key properties of [(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane?
[(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane has a molecular weight of 374.53 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-tert-butylsulfanyl-4-methylpentan-2-yl]oxy-diphenylphosphane is sourced from PubChem (CID 10619433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).