2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride

C20H36FNO6S2 — CID 142697749

IUPAC2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride
SMILESO=C(F)COCCOCCOCCN(C(=O)CCCCCS)C(=O)CCCCCS
InChIInChI=1S/C20H36FNO6S2/c21-18(23)17-28-14-13-27-12-11-26-10-9-22(19(24)7-3-1-5-15-29)20(25)8-4-2-6-16-30/h29-30H,1-17H2
InChIKeyKXJDZCPEIWXARW-UHFFFAOYSA-N
MW469.64 g/mol
LogP2.87
Rot. Bonds21

About 2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride

2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride (PubChem CID 142697749) has the molecular formula C20H36FNO6S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride.

Molecular Properties

Compound Name2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride
PubChem CID142697749
Molecular FormulaC20H36FNO6S2
Molecular Weight469.64 g/mol
Exact Mass469.20
IUPAC Name2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride
SMILESO=C(F)COCCOCCOCCN(C(=O)CCCCCS)C(=O)CCCCCS
InChIInChI=1S/C20H36FNO6S2/c21-18(23)17-28-14-13-27-12-11-26-10-9-22(19(24)7-3-1-5-15-29)20(25)8-4-2-6-16-30/h29-30H,1-17H2
InChIKeyKXJDZCPEIWXARW-UHFFFAOYSA-N
XLogP2.87
TPSA82.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride?
The IUPAC name of 2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride (CID 142697749) is 2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride.
What is the SMILES notation for 2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride?
The canonical SMILES for 2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride is O=C(F)COCCOCCOCCN(C(=O)CCCCCS)C(=O)CCCCCS.
What is the InChIKey of 2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride?
The InChIKey is KXJDZCPEIWXARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36FNO6S2/c21-18(23)17-28-14-13-27-12-11-26-10-9-22(19(24)7-3-1-5-15-29)20(25)8-4-2-6-16-30/h29-30H,1-17H2.
What are the key properties of 2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride?
2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride has a molecular weight of 469.64 g/mol, XLogP of 2.87, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[bis(6-sulfanylhexanoyl)amino]ethoxy]ethoxy]ethoxy]acetyl fluoride is sourced from PubChem (CID 142697749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).