[4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate

C26H35NO2S — CID 71677174

IUPAC[4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(/N=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-26(28)29-24-17-15-23(16-18-24)27-21-22-13-19-25(30-2)20-14-22/h13-21H,3-12H2,1-2H3/b27-21+
InChIKeyROUIIBWXKYKQLA-SZXQPVLSSA-N
MW425.64 g/mol
LogP7.99
Rot. Bonds14

About [4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate

[4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate (PubChem CID 71677174) has the molecular formula C26H35NO2S and a molecular weight of 425.64 g/mol. Its IUPAC name is [4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate.

Molecular Properties

Compound Name[4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate
PubChem CID71677174
Molecular FormulaC26H35NO2S
Molecular Weight425.64 g/mol
Exact Mass425.24
IUPAC Name[4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(/N=C/c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-26(28)29-24-17-15-23(16-18-24)27-21-22-13-19-25(30-2)20-14-22/h13-21H,3-12H2,1-2H3/b27-21+
InChIKeyROUIIBWXKYKQLA-SZXQPVLSSA-N
XLogP7.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylsulfanylphenyl) nonanoate
CID 130419793
[4-[(4-cyanophenyl)methylideneamino]phenyl] octanoate
CID 71380754
[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate
CID 71441580
[4-[(4-pentoxycarbonyloxyphenyl)iminomethyl]phenyl] pentanoate
CID 3084908
[4-[(3-methoxy-4-octadecanoyloxyphenyl)methylideneamino]phenyl] octadecanoate
CID 102179342
[4-(4-octanoyloxyphenyl)sulfanylphenyl] octanoate
CID 4080798
4-O-(4-methylsulfanylphenyl) 1-O-octyl butanedioate
CID 91716743
1-O-hexyl 4-O-(4-methylsulfanylphenyl) butanedioate
CID 91716750
(4-formylphenyl) hexanoate
CID 3084911
4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate
CID 91716749
bis(4-methylsulfanylphenyl) butanedioate
CID 71384678
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate?
The IUPAC name of [4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate (CID 71677174) is [4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate.
What is the SMILES notation for [4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate?
The canonical SMILES for [4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(/N=C/c2ccc(SC)cc2)cc1.
What is the InChIKey of [4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate?
The InChIKey is ROUIIBWXKYKQLA-SZXQPVLSSA-N. The full InChI is InChI=1S/C26H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-26(28)29-24-17-15-23(16-18-24)27-21-22-13-19-25(30-2)20-14-22/h13-21H,3-12H2,1-2H3/b27-21+.
What are the key properties of [4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate?
[4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate has a molecular weight of 425.64 g/mol, XLogP of 7.99, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate is sourced from PubChem (CID 71677174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).