decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate

C26H35N3O2S — CID 88810597

IUPACdecyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate
SMILESCCCCCCCCCCOC(=O)CCC(=S)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C26H35N3O2S/c1-2-3-4-5-6-7-8-12-21-31-26(30)20-19-25(32)27-22-15-17-24(18-16-22)29-28-23-13-10-9-11-14-23/h9-11,13-18H,2-8,12,19-21H2,1H3,(H,27,32)/b29-28+
InChIKeyXMRCIKPGRYJFHW-ZQHSETAFSA-N
MW453.65 g/mol
LogP8.31
Rot. Bonds15

About decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate

decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate (PubChem CID 88810597) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate.

Molecular Properties

Compound Namedecyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate
PubChem CID88810597
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC Namedecyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate
SMILESCCCCCCCCCCOC(=O)CCC(=S)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C26H35N3O2S/c1-2-3-4-5-6-7-8-12-21-31-26(30)20-19-25(32)27-22-15-17-24(18-16-22)29-28-23-13-10-9-11-14-23/h9-11,13-18H,2-8,12,19-21H2,1H3,(H,27,32)/b29-28+
InChIKeyXMRCIKPGRYJFHW-ZQHSETAFSA-N
XLogP8.31
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

undecyl N-(4-phenyldiazenylphenyl)carbamate
CID 523158
octyl 3-anilinopropanoate
CID 63541566
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate
CID 3884549
3-(4-phenyldiazenylanilino)-3-sulfanylidenepropanoic acid
CID 20978380
N-phenyloctanethioamide
CID 3767527
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
heptyl 2-anilinoacetate
CID 61302862
4-O-benzyl 1-O-octyl butanedioate
CID 528266
dodecyl N-phenylcarbamate
CID 521818
bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))
CID 22413099
hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate
CID 175028029

Frequently Asked Questions

What is the IUPAC name of decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate?
The IUPAC name of decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate (CID 88810597) is decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate.
What is the SMILES notation for decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate?
The canonical SMILES for decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate is CCCCCCCCCCOC(=O)CCC(=S)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate?
The InChIKey is XMRCIKPGRYJFHW-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-2-3-4-5-6-7-8-12-21-31-26(30)20-19-25(32)27-22-15-17-24(18-16-22)29-28-23-13-10-9-11-14-23/h9-11,13-18H,2-8,12,19-21H2,1H3,(H,27,32)/b29-28+.
What are the key properties of decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate?
decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate has a molecular weight of 453.65 g/mol, XLogP of 8.31, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-(4-phenyldiazenylanilino)-4-sulfanylidenebutanoate is sourced from PubChem (CID 88810597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).