[4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate

C23H25NO2S2 — CID 71413822

IUPAC[4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate
SMILESCCCCCC1CSC(c2ccc(OC(=O)c3ccc(C#N)cc3)cc2)SC1
InChIInChI=1S/C23H25NO2S2/c1-2-3-4-5-18-15-27-23(28-16-18)20-10-12-21(13-11-20)26-22(25)19-8-6-17(14-24)7-9-19/h6-13,18,23H,2-5,15-16H2,1H3
InChIKeyPMCLHVGUAADXQO-UHFFFAOYSA-N
MW411.59 g/mol
LogP6.45
Rot. Bonds7

About [4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate

[4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate (PubChem CID 71413822) has the molecular formula C23H25NO2S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is [4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate
PubChem CID71413822
Molecular FormulaC23H25NO2S2
Molecular Weight411.59 g/mol
Exact Mass411.13
IUPAC Name[4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate
SMILESCCCCCC1CSC(c2ccc(OC(=O)c3ccc(C#N)cc3)cc2)SC1
InChIInChI=1S/C23H25NO2S2/c1-2-3-4-5-18-15-27-23(28-16-18)20-10-12-21(13-11-20)26-22(25)19-8-6-17(14-24)7-9-19/h6-13,18,23H,2-5,15-16H2,1H3
InChIKeyPMCLHVGUAADXQO-UHFFFAOYSA-N
XLogP6.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 14437599
(4-cyanophenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 22384978
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67946216
(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899

Frequently Asked Questions

What is the IUPAC name of [4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate?
The IUPAC name of [4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate (CID 71413822) is [4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate.
What is the SMILES notation for [4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate?
The canonical SMILES for [4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate is CCCCCC1CSC(c2ccc(OC(=O)c3ccc(C#N)cc3)cc2)SC1.
What is the InChIKey of [4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate?
The InChIKey is PMCLHVGUAADXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S2/c1-2-3-4-5-18-15-27-23(28-16-18)20-10-12-21(13-11-20)26-22(25)19-8-6-17(14-24)7-9-19/h6-13,18,23H,2-5,15-16H2,1H3.
What are the key properties of [4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate?
[4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate has a molecular weight of 411.59 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-pentyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate is sourced from PubChem (CID 71413822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).