(4-propylcyclohexyl) 4-phenylsulfanylbutanoate

C19H28O2S — CID 167301623

IUPAC(4-propylcyclohexyl) 4-phenylsulfanylbutanoate
SMILESCCCC1CCC(OC(=O)CCCSc2ccccc2)CC1
InChIInChI=1S/C19H28O2S/c1-2-7-16-11-13-17(14-12-16)21-19(20)10-6-15-22-18-8-4-3-5-9-18/h3-5,8-9,16-17H,2,6-7,10-15H2,1H3
InChIKeyPXDFEYMGOHHAIR-UHFFFAOYSA-N
MW320.50 g/mol
LogP5.46
Rot. Bonds8

About (4-propylcyclohexyl) 4-phenylsulfanylbutanoate

(4-propylcyclohexyl) 4-phenylsulfanylbutanoate (PubChem CID 167301623) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is (4-propylcyclohexyl) 4-phenylsulfanylbutanoate.

Molecular Properties

Compound Name(4-propylcyclohexyl) 4-phenylsulfanylbutanoate
PubChem CID167301623
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name(4-propylcyclohexyl) 4-phenylsulfanylbutanoate
SMILESCCCC1CCC(OC(=O)CCCSc2ccccc2)CC1
InChIInChI=1S/C19H28O2S/c1-2-7-16-11-13-17(14-12-16)21-19(20)10-6-15-22-18-8-4-3-5-9-18/h3-5,8-9,16-17H,2,6-7,10-15H2,1H3
InChIKeyPXDFEYMGOHHAIR-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propylcyclohexyl) 4-phenylsulfanylbutanoate?
The IUPAC name of (4-propylcyclohexyl) 4-phenylsulfanylbutanoate (CID 167301623) is (4-propylcyclohexyl) 4-phenylsulfanylbutanoate.
What is the SMILES notation for (4-propylcyclohexyl) 4-phenylsulfanylbutanoate?
The canonical SMILES for (4-propylcyclohexyl) 4-phenylsulfanylbutanoate is CCCC1CCC(OC(=O)CCCSc2ccccc2)CC1.
What is the InChIKey of (4-propylcyclohexyl) 4-phenylsulfanylbutanoate?
The InChIKey is PXDFEYMGOHHAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S/c1-2-7-16-11-13-17(14-12-16)21-19(20)10-6-15-22-18-8-4-3-5-9-18/h3-5,8-9,16-17H,2,6-7,10-15H2,1H3.
What are the key properties of (4-propylcyclohexyl) 4-phenylsulfanylbutanoate?
(4-propylcyclohexyl) 4-phenylsulfanylbutanoate has a molecular weight of 320.50 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylcyclohexyl) 4-phenylsulfanylbutanoate is sourced from PubChem (CID 167301623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).