1-dicyclohexylphosphorylsulfanyl-4-methylbenzene

C19H29OPS — CID 154722152

IUPAC1-dicyclohexylphosphorylsulfanyl-4-methylbenzene
SMILESCc1ccc(SP(=O)(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C19H29OPS/c1-16-12-14-19(15-13-16)22-21(20,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h12-15,17-18H,2-11H2,1H3
InChIKeyLCTSIZYZECSEIY-UHFFFAOYSA-N
MW336.48 g/mol
LogP7.03
Rot. Bonds4

About 1-dicyclohexylphosphorylsulfanyl-4-methylbenzene

1-dicyclohexylphosphorylsulfanyl-4-methylbenzene (PubChem CID 154722152) has the molecular formula C19H29OPS and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-dicyclohexylphosphorylsulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-dicyclohexylphosphorylsulfanyl-4-methylbenzene
PubChem CID154722152
Molecular FormulaC19H29OPS
Molecular Weight336.48 g/mol
Exact Mass336.17
IUPAC Name1-dicyclohexylphosphorylsulfanyl-4-methylbenzene
SMILESCc1ccc(SP(=O)(C2CCCCC2)C2CCCCC2)cc1
InChIInChI=1S/C19H29OPS/c1-16-12-14-19(15-13-16)22-21(20,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h12-15,17-18H,2-11H2,1H3
InChIKeyLCTSIZYZECSEIY-UHFFFAOYSA-N
XLogP7.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 57.03
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 1-dicyclohexylphosphorylsulfanyl-4-methylbenzene?
The IUPAC name of 1-dicyclohexylphosphorylsulfanyl-4-methylbenzene (CID 154722152) is 1-dicyclohexylphosphorylsulfanyl-4-methylbenzene.
What is the SMILES notation for 1-dicyclohexylphosphorylsulfanyl-4-methylbenzene?
The canonical SMILES for 1-dicyclohexylphosphorylsulfanyl-4-methylbenzene is Cc1ccc(SP(=O)(C2CCCCC2)C2CCCCC2)cc1.
What is the InChIKey of 1-dicyclohexylphosphorylsulfanyl-4-methylbenzene?
The InChIKey is LCTSIZYZECSEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29OPS/c1-16-12-14-19(15-13-16)22-21(20,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h12-15,17-18H,2-11H2,1H3.
What are the key properties of 1-dicyclohexylphosphorylsulfanyl-4-methylbenzene?
1-dicyclohexylphosphorylsulfanyl-4-methylbenzene has a molecular weight of 336.48 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dicyclohexylphosphorylsulfanyl-4-methylbenzene is sourced from PubChem (CID 154722152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).