1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane

C17H29OPS — CID 91616329

IUPAC1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane
SMILESCC.CSc1ccc(C2CCC(P(C)(C)=O)CC2)cc1
InChIInChI=1S/C15H23OPS.C2H6/c1-17(2,16)14-8-4-12(5-9-14)13-6-10-15(18-3)11-7-13;1-2/h6-7,10-12,14H,4-5,8-9H2,1-3H3;1-2H3
InChIKeyZSHZOZKQEPHJSF-UHFFFAOYSA-N
MW312.46 g/mol
LogP6.08
Rot. Bonds3

About 1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane

1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane (PubChem CID 91616329) has the molecular formula C17H29OPS and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane.

Molecular Properties

Compound Name1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane
PubChem CID91616329
Molecular FormulaC17H29OPS
Molecular Weight312.46 g/mol
Exact Mass312.17
IUPAC Name1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane
SMILESCC.CSc1ccc(C2CCC(P(C)(C)=O)CC2)cc1
InChIInChI=1S/C15H23OPS.C2H6/c1-17(2,16)14-8-4-12(5-9-14)13-6-10-15(18-3)11-7-13;1-2/h6-7,10-12,14H,4-5,8-9H2,1-3H3;1-2H3
InChIKeyZSHZOZKQEPHJSF-UHFFFAOYSA-N
XLogP6.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 56.08
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-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane?
The IUPAC name of 1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane (CID 91616329) is 1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane.
What is the SMILES notation for 1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane?
The canonical SMILES for 1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane is CC.CSc1ccc(C2CCC(P(C)(C)=O)CC2)cc1.
What is the InChIKey of 1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane?
The InChIKey is ZSHZOZKQEPHJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23OPS.C2H6/c1-17(2,16)14-8-4-12(5-9-14)13-6-10-15(18-3)11-7-13;1-2/h6-7,10-12,14H,4-5,8-9H2,1-3H3;1-2H3.
What are the key properties of 1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane?
1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane has a molecular weight of 312.46 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dimethylphosphorylcyclohexyl)-4-methylsulfanylbenzene;ethane is sourced from PubChem (CID 91616329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).