sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate

C19H33NO2S3 — CID 175570418

IUPACsulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate
SMILESCCCCCCCCCCCCC(=S)SC(C)(C#N)CCC(=O)OS
InChIInChI=1S/C19H33NO2S3/c1-3-4-5-6-7-8-9-10-11-12-13-18(23)25-19(2,16-20)15-14-17(21)22-24/h24H,3-15H2,1-2H3
InChIKeyQITIDGHAWDCTRQ-UHFFFAOYSA-N
MW403.68 g/mol
LogP6.81
Rot. Bonds15

About sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate

sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate (PubChem CID 175570418) has the molecular formula C19H33NO2S3 and a molecular weight of 403.68 g/mol. Its IUPAC name is sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate.

Molecular Properties

Compound Namesulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate
PubChem CID175570418
Molecular FormulaC19H33NO2S3
Molecular Weight403.68 g/mol
Exact Mass403.17
IUPAC Namesulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate
SMILESCCCCCCCCCCCCC(=S)SC(C)(C#N)CCC(=O)OS
InChIInChI=1S/C19H33NO2S3/c1-3-4-5-6-7-8-9-10-11-12-13-18(23)25-19(2,16-20)15-14-17(21)22-24/h24H,3-15H2,1-2H3
InChIKeyQITIDGHAWDCTRQ-UHFFFAOYSA-N
XLogP6.81
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.68
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-cyano-4-tridecanethioylsulfanylpentanoate
CID 175528255
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
sulfanyl heptanoate
CID 57174280
[4-cyano-1-(5-dodecylsulfanylcarbothioylsulfanylpentanoyloxy)butyl] 4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoate
CID 89351220
[(2R)-3-(4-cyano-4-methylsulfanylpentanoyl)oxy-2-octadecanoyloxypropyl] octadecanoate
CID 135195743
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
CID 141377710
2-dodecylsulfanylcarbonylsulfanyl-5-hydroxy-2-methylpentanenitrile
CID 175842406
(5-bromo-3-hexylthiophen-2-yl)methyl 4-butylsulfanylcarbothioylsulfanyl-4-cyanopentanoate
CID 58338929
(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 171086940
butyl 4-cyano-4-methylpentanoate
CID 123643608
4-cyano-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172784388

Frequently Asked Questions

What is the IUPAC name of sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate?
The IUPAC name of sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate (CID 175570418) is sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate.
What is the SMILES notation for sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate?
The canonical SMILES for sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate is CCCCCCCCCCCCC(=S)SC(C)(C#N)CCC(=O)OS.
What is the InChIKey of sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate?
The InChIKey is QITIDGHAWDCTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2S3/c1-3-4-5-6-7-8-9-10-11-12-13-18(23)25-19(2,16-20)15-14-17(21)22-24/h24H,3-15H2,1-2H3.
What are the key properties of sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate?
sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate has a molecular weight of 403.68 g/mol, XLogP of 6.81, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate is sourced from PubChem (CID 175570418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).