[(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane

C22H29OPS — CID 16688539

IUPAC[(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane
SMILESCC(C)(C)S[C@H]1CCCC[C@@H]1OP(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29OPS/c1-22(2,3)25-21-17-11-10-16-20(21)23-24(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,20-21H,10-11,16-17H2,1-3H3/t20-,21-/m0/s1
InChIKeyZBDOLOXPZMCRCP-SFTDATJTSA-N
MW372.51 g/mol
LogP5.89
Rot. Bonds5

About [(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane

[(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane (PubChem CID 16688539) has the molecular formula C22H29OPS and a molecular weight of 372.51 g/mol. Its IUPAC name is [(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane.

Molecular Properties

Compound Name[(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane
PubChem CID16688539
Molecular FormulaC22H29OPS
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC Name[(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane
SMILESCC(C)(C)S[C@H]1CCCC[C@@H]1OP(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29OPS/c1-22(2,3)25-21-17-11-10-16-20(21)23-24(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,20-21H,10-11,16-17H2,1-3H3/t20-,21-/m0/s1
InChIKeyZBDOLOXPZMCRCP-SFTDATJTSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.89
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 [(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane?
The IUPAC name of [(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane (CID 16688539) is [(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane.
What is the SMILES notation for [(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane?
The canonical SMILES for [(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane is CC(C)(C)S[C@H]1CCCC[C@@H]1OP(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane?
The InChIKey is ZBDOLOXPZMCRCP-SFTDATJTSA-N. The full InChI is InChI=1S/C22H29OPS/c1-22(2,3)25-21-17-11-10-16-20(21)23-24(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,20-21H,10-11,16-17H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of [(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane?
[(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane has a molecular weight of 372.51 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane is sourced from PubChem (CID 16688539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).