[(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate

C25H31NO2S — CID 70389092

IUPAC[(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate
SMILESCCCCCCCCCSc1ccc(-c2ccc(C(=O)O[C@H](C)C#N)cc2)cc1
InChIInChI=1S/C25H31NO2S/c1-3-4-5-6-7-8-9-18-29-24-16-14-22(15-17-24)21-10-12-23(13-11-21)25(27)28-20(2)19-26/h10-17,20H,3-9,18H2,1-2H3/t20-/m1/s1
InChIKeyUAPSMRAUHZKDNY-HXUWFJFHSA-N
MW409.60 g/mol
LogP7.27
Rot. Bonds12

About [(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate

[(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate (PubChem CID 70389092) has the molecular formula C25H31NO2S and a molecular weight of 409.60 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate
PubChem CID70389092
Molecular FormulaC25H31NO2S
Molecular Weight409.60 g/mol
Exact Mass409.21
IUPAC Name[(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate
SMILESCCCCCCCCCSc1ccc(-c2ccc(C(=O)O[C@H](C)C#N)cc2)cc1
InChIInChI=1S/C25H31NO2S/c1-3-4-5-6-7-8-9-18-29-24-16-14-22(15-17-24)21-10-12-23(13-11-21)25(27)28-20(2)19-26/h10-17,20H,3-9,18H2,1-2H3/t20-/m1/s1
InChIKeyUAPSMRAUHZKDNY-HXUWFJFHSA-N
XLogP7.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387412
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
CID 70387521
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
CID 82164902
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
CID 173395530

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate (CID 70389092) is [(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate is CCCCCCCCCSc1ccc(-c2ccc(C(=O)O[C@H](C)C#N)cc2)cc1.
What is the InChIKey of [(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate?
The InChIKey is UAPSMRAUHZKDNY-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31NO2S/c1-3-4-5-6-7-8-9-18-29-24-16-14-22(15-17-24)21-10-12-23(13-11-21)25(27)28-20(2)19-26/h10-17,20H,3-9,18H2,1-2H3/t20-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate?
[(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate has a molecular weight of 409.60 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate is sourced from PubChem (CID 70389092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).