4-cyano-4-(phenyltetrasulfanyl)pentanoic acid

C12H13NO2S4 — CID 172716820

IUPAC4-cyano-4-(phenyltetrasulfanyl)pentanoic acid
SMILESCC(C#N)(CCC(=O)O)SSSSc1ccccc1
InChIInChI=1S/C12H13NO2S4/c1-12(9-13,8-7-11(14)15)17-19-18-16-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)
InChIKeyFYYSKZYIGRYJBR-UHFFFAOYSA-N
MW331.51 g/mol
LogP4.87
Rot. Bonds8

About 4-cyano-4-(phenyltetrasulfanyl)pentanoic acid

4-cyano-4-(phenyltetrasulfanyl)pentanoic acid (PubChem CID 172716820) has the molecular formula C12H13NO2S4 and a molecular weight of 331.51 g/mol. Its IUPAC name is 4-cyano-4-(phenyltetrasulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-cyano-4-(phenyltetrasulfanyl)pentanoic acid
PubChem CID172716820
Molecular FormulaC12H13NO2S4
Molecular Weight331.51 g/mol
Exact Mass330.98
IUPAC Name4-cyano-4-(phenyltetrasulfanyl)pentanoic acid
SMILESCC(C#N)(CCC(=O)O)SSSSc1ccccc1
InChIInChI=1S/C12H13NO2S4/c1-12(9-13,8-7-11(14)15)17-19-18-16-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)
InChIKeyFYYSKZYIGRYJBR-UHFFFAOYSA-N
XLogP4.87
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid
CID 102498527
prop-2-ynyl 4-cyano-4-phenylsulfanylcarbonylsulfanylpentanoate
CID 132514123
4-methyl-4-phenylsulfanylnonanoic acid
CID 90393356
4-cyano-4-phenylheptanoic acid
CID 13260830
7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
CID 90393238
4-cyano-4-[dodecylsulfanyl(thiophen-2-yl)methyl]sulfanylpentanoic acid
CID 175045673
tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium
CID 90393243
4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid
CID 156546450
4,4-dimethylpentanoic acid;ethyl benzoate
CID 70443031
(2R,3S)-2,3-bis(2-oxopropyl)-2,3-bis(phenylsulfanyl)butanedinitrile
CID 131864133
2-(3-cyanophenyl)-2-methylpentanedioic acid
CID 117050144
4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 146188350

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(phenyltetrasulfanyl)pentanoic acid?
The IUPAC name of 4-cyano-4-(phenyltetrasulfanyl)pentanoic acid (CID 172716820) is 4-cyano-4-(phenyltetrasulfanyl)pentanoic acid.
What is the SMILES notation for 4-cyano-4-(phenyltetrasulfanyl)pentanoic acid?
The canonical SMILES for 4-cyano-4-(phenyltetrasulfanyl)pentanoic acid is CC(C#N)(CCC(=O)O)SSSSc1ccccc1.
What is the InChIKey of 4-cyano-4-(phenyltetrasulfanyl)pentanoic acid?
The InChIKey is FYYSKZYIGRYJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S4/c1-12(9-13,8-7-11(14)15)17-19-18-16-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15).
What are the key properties of 4-cyano-4-(phenyltetrasulfanyl)pentanoic acid?
4-cyano-4-(phenyltetrasulfanyl)pentanoic acid has a molecular weight of 331.51 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(phenyltetrasulfanyl)pentanoic acid is sourced from PubChem (CID 172716820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).