1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate

C27H32O3S — CID 88904857

IUPAC1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate
SMILESCC(OCCC1CCCCC1)OC(=O)CSCc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C27H32O3S/c1-20(29-14-13-21-7-3-2-4-8-21)30-27(28)19-31-18-22-11-12-25-16-23-9-5-6-10-24(23)17-26(25)15-22/h5-6,9-12,15-17,20-21H,2-4,7-8,13-14,18-19H2,1H3
InChIKeyHLAYAVRIRXUEHE-UHFFFAOYSA-N
MW436.62 g/mol
LogP7.10
Rot. Bonds9

About 1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate

1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate (PubChem CID 88904857) has the molecular formula C27H32O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Name1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate
PubChem CID88904857
Molecular FormulaC27H32O3S
Molecular Weight436.62 g/mol
Exact Mass436.21
IUPAC Name1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate
SMILESCC(OCCC1CCCCC1)OC(=O)CSCc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C27H32O3S/c1-20(29-14-13-21-7-3-2-4-8-21)30-27(28)19-31-18-22-11-12-25-16-23-9-5-6-10-24(23)17-26(25)15-22/h5-6,9-12,15-17,20-21H,2-4,7-8,13-14,18-19H2,1H3
InChIKeyHLAYAVRIRXUEHE-UHFFFAOYSA-N
XLogP7.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate?
The IUPAC name of 1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate (CID 88904857) is 1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate.
What is the SMILES notation for 1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate?
The canonical SMILES for 1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate is CC(OCCC1CCCCC1)OC(=O)CSCc1ccc2cc3ccccc3cc2c1.
What is the InChIKey of 1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate?
The InChIKey is HLAYAVRIRXUEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3S/c1-20(29-14-13-21-7-3-2-4-8-21)30-27(28)19-31-18-22-11-12-25-16-23-9-5-6-10-24(23)17-26(25)15-22/h5-6,9-12,15-17,20-21H,2-4,7-8,13-14,18-19H2,1H3.
What are the key properties of 1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate?
1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate has a molecular weight of 436.62 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethoxy)ethyl 2-(anthracen-2-ylmethylsulfanyl)acetate is sourced from PubChem (CID 88904857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).