4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid

C36H39N5O10S2 — CID 161198128

IUPAC4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1ccc(C(=O)O)cc1.CC(C#N)(CCC(=O)O)/N=N/C(C)(C#N)CCC(=O)O.CC(C#N)(CCC(=O)O)SC(=S)c1ccccc1
InChIInChI=1S/C13H13NO2S2.C12H16N4O4.C11H10O4/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10;1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20;1-7(2)11(14)15-9-5-3-8(4-6-9)10(12)13/h2-6H,7-8H2,1H3,(H,15,16);3-6H2,1-2H3,(H,17,18)(H,19,20);3-6H,1H2,2H3,(H,12,13)/b;16-15+;
InChIKeyUUPVHZKNZNXBHD-RYHHYBJJSA-N
MW765.87 g/mol
LogP6.84
Rot. Bonds16

About 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid

4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid (PubChem CID 161198128) has the molecular formula C36H39N5O10S2 and a molecular weight of 765.87 g/mol. Its IUPAC name is 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid.

Molecular Properties

Compound Name4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid
PubChem CID161198128
Molecular FormulaC36H39N5O10S2
Molecular Weight765.87 g/mol
Exact Mass765.21
IUPAC Name4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1ccc(C(=O)O)cc1.CC(C#N)(CCC(=O)O)/N=N/C(C)(C#N)CCC(=O)O.CC(C#N)(CCC(=O)O)SC(=S)c1ccccc1
InChIInChI=1S/C13H13NO2S2.C12H16N4O4.C11H10O4/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10;1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20;1-7(2)11(14)15-9-5-3-8(4-6-9)10(12)13/h2-6H,7-8H2,1H3,(H,15,16);3-6H2,1-2H3,(H,17,18)(H,19,20);3-6H,1H2,2H3,(H,12,13)/b;16-15+;
InChIKeyUUPVHZKNZNXBHD-RYHHYBJJSA-N
XLogP6.84
TPSA271.59 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.87
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid with MolForge

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Related Compounds

[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
CID 177090643
2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid
CID 144844918
4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride
CID 141256752
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
CID 161206810
4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid
CID 156546450
[4-(2-thiocyanatoethoxy)phenyl] 2-methylprop-2-enoate
CID 11708720
benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate
CID 175173275
4-cyano-4-[(2-cyano-5-methoxy-5-oxopentan-2-yl)diazenyl]pentanoic acid
CID 90190970
[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
CID 89002964
2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium
CID 132838605
[4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate
CID 150592906
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463

Frequently Asked Questions

What is the IUPAC name of 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid?
The IUPAC name of 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid (CID 161198128) is 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid.
What is the SMILES notation for 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid?
The canonical SMILES for 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid is C=C(C)C(=O)Oc1ccc(C(=O)O)cc1.CC(C#N)(CCC(=O)O)/N=N/C(C)(C#N)CCC(=O)O.CC(C#N)(CCC(=O)O)SC(=S)c1ccccc1.
What is the InChIKey of 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid?
The InChIKey is UUPVHZKNZNXBHD-RYHHYBJJSA-N. The full InChI is InChI=1S/C13H13NO2S2.C12H16N4O4.C11H10O4/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10;1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20;1-7(2)11(14)15-9-5-3-8(4-6-9)10(12)13/h2-6H,7-8H2,1H3,(H,15,16);3-6H2,1-2H3,(H,17,18)(H,19,20);3-6H,1H2,2H3,(H,12,13)/b;16-15+;.
What are the key properties of 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid?
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid has a molecular weight of 765.87 g/mol, XLogP of 6.84, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid is sourced from PubChem (CID 161198128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).