11-sulfanylundecyl 4-cyanobenzoate

C19H27NO2S — CID 56605381

IUPAC11-sulfanylundecyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCCCCCCCCCCCS)cc1
InChIInChI=1S/C19H27NO2S/c20-16-17-10-12-18(13-11-17)19(21)22-14-8-6-4-2-1-3-5-7-9-15-23/h10-13,23H,1-9,14-15H2
InChIKeyPRLSRVHRUGFXSJ-UHFFFAOYSA-N
MW333.50 g/mol
LogP5.16
Rot. Bonds12

About 11-sulfanylundecyl 4-cyanobenzoate

11-sulfanylundecyl 4-cyanobenzoate (PubChem CID 56605381) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is 11-sulfanylundecyl 4-cyanobenzoate.

Molecular Properties

Compound Name11-sulfanylundecyl 4-cyanobenzoate
PubChem CID56605381
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name11-sulfanylundecyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCCCCCCCCCCCS)cc1
InChIInChI=1S/C19H27NO2S/c20-16-17-10-12-18(13-11-17)19(21)22-14-8-6-4-2-1-3-5-7-9-15-23/h10-13,23H,1-9,14-15H2
InChIKeyPRLSRVHRUGFXSJ-UHFFFAOYSA-N
XLogP5.16
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.50
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

11-bromoundecyl 4-cyanobenzoate
CID 56605379
pentyl 4-cyanobenzoate
CID 531615
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
CID 102092323
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
cyanomethyl 4-cyanobenzoate
CID 147259846
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol
CID 67197364

Frequently Asked Questions

What is the IUPAC name of 11-sulfanylundecyl 4-cyanobenzoate?
The IUPAC name of 11-sulfanylundecyl 4-cyanobenzoate (CID 56605381) is 11-sulfanylundecyl 4-cyanobenzoate.
What is the SMILES notation for 11-sulfanylundecyl 4-cyanobenzoate?
The canonical SMILES for 11-sulfanylundecyl 4-cyanobenzoate is N#Cc1ccc(C(=O)OCCCCCCCCCCCS)cc1.
What is the InChIKey of 11-sulfanylundecyl 4-cyanobenzoate?
The InChIKey is PRLSRVHRUGFXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S/c20-16-17-10-12-18(13-11-17)19(21)22-14-8-6-4-2-1-3-5-7-9-15-23/h10-13,23H,1-9,14-15H2.
What are the key properties of 11-sulfanylundecyl 4-cyanobenzoate?
11-sulfanylundecyl 4-cyanobenzoate has a molecular weight of 333.50 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-sulfanylundecyl 4-cyanobenzoate is sourced from PubChem (CID 56605381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).