3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride

C14H23FN2O2S2 — CID 171520126

IUPAC3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride
SMILESCC(C)C(C)(C#N)CCC(=O)NCCSSCCC(=O)F
InChIInChI=1S/C14H23FN2O2S2/c1-11(2)14(3,10-16)6-4-13(19)17-7-9-21-20-8-5-12(15)18/h11H,4-9H2,1-3H3,(H,17,19)
InChIKeyGMCSIEZLLIABMD-UHFFFAOYSA-N
MW334.48 g/mol
LogP3.34
Rot. Bonds11

About 3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride

3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride (PubChem CID 171520126) has the molecular formula C14H23FN2O2S2 and a molecular weight of 334.48 g/mol. Its IUPAC name is 3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride.

Molecular Properties

Compound Name3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride
PubChem CID171520126
Molecular FormulaC14H23FN2O2S2
Molecular Weight334.48 g/mol
Exact Mass334.12
IUPAC Name3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride
SMILESCC(C)C(C)(C#N)CCC(=O)NCCSSCCC(=O)F
InChIInChI=1S/C14H23FN2O2S2/c1-11(2)14(3,10-16)6-4-13(19)17-7-9-21-20-8-5-12(15)18/h11H,4-9H2,1-3H3,(H,17,19)
InChIKeyGMCSIEZLLIABMD-UHFFFAOYSA-N
XLogP3.34
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride?
The IUPAC name of 3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride (CID 171520126) is 3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride.
What is the SMILES notation for 3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride?
The canonical SMILES for 3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride is CC(C)C(C)(C#N)CCC(=O)NCCSSCCC(=O)F.
What is the InChIKey of 3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride?
The InChIKey is GMCSIEZLLIABMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S2/c1-11(2)14(3,10-16)6-4-13(19)17-7-9-21-20-8-5-12(15)18/h11H,4-9H2,1-3H3,(H,17,19).
What are the key properties of 3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride?
3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride has a molecular weight of 334.48 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-cyano-4,5-dimethylhexanoyl)amino]ethyldisulfanyl]propanoyl fluoride is sourced from PubChem (CID 171520126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).