2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate

C26H30O2S — CID 88904994

IUPAC2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate
SMILESCC(C)(OC(=O)CSCc1c2ccccc2cc2ccccc12)C1CCCCC1
InChIInChI=1S/C26H30O2S/c1-26(2,21-12-4-3-5-13-21)28-25(27)18-29-17-24-22-14-8-6-10-19(22)16-20-11-7-9-15-23(20)24/h6-11,14-16,21H,3-5,12-13,17-18H2,1-2H3
InChIKeyZTZDDEOAYVEEFE-UHFFFAOYSA-N
MW406.59 g/mol
LogP7.13
Rot. Bonds6

About 2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate

2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate (PubChem CID 88904994) has the molecular formula C26H30O2S and a molecular weight of 406.59 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate
PubChem CID88904994
Molecular FormulaC26H30O2S
Molecular Weight406.59 g/mol
Exact Mass406.20
IUPAC Name2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate
SMILESCC(C)(OC(=O)CSCc1c2ccccc2cc2ccccc12)C1CCCCC1
InChIInChI=1S/C26H30O2S/c1-26(2,21-12-4-3-5-13-21)28-25(27)18-29-17-24-22-14-8-6-10-19(22)16-20-11-7-9-15-23(20)24/h6-11,14-16,21H,3-5,12-13,17-18H2,1-2H3
InChIKeyZTZDDEOAYVEEFE-UHFFFAOYSA-N
XLogP7.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate?
The IUPAC name of 2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate (CID 88904994) is 2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate is CC(C)(OC(=O)CSCc1c2ccccc2cc2ccccc12)C1CCCCC1.
What is the InChIKey of 2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate?
The InChIKey is ZTZDDEOAYVEEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O2S/c1-26(2,21-12-4-3-5-13-21)28-25(27)18-29-17-24-22-14-8-6-10-19(22)16-20-11-7-9-15-23(20)24/h6-11,14-16,21H,3-5,12-13,17-18H2,1-2H3.
What are the key properties of 2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate?
2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate has a molecular weight of 406.59 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 2-(anthracen-9-ylmethylsulfanyl)acetate is sourced from PubChem (CID 88904994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).