4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride

C8H14FNO3S — CID 154676723

IUPAC4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride
SMILESO=C(F)CCC(=O)NCCOCCS
InChIInChI=1S/C8H14FNO3S/c9-7(11)1-2-8(12)10-3-4-13-5-6-14/h14H,1-6H2,(H,10,12)
InChIKeyPTMDXPUULSZXEK-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.33
Rot. Bonds8

About 4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride

4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride (PubChem CID 154676723) has the molecular formula C8H14FNO3S and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride.

Molecular Properties

Compound Name4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride
PubChem CID154676723
Molecular FormulaC8H14FNO3S
Molecular Weight223.27 g/mol
Exact Mass223.07
IUPAC Name4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride
SMILESO=C(F)CCC(=O)NCCOCCS
InChIInChI=1S/C8H14FNO3S/c9-7(11)1-2-8(12)10-3-4-13-5-6-14/h14H,1-6H2,(H,10,12)
InChIKeyPTMDXPUULSZXEK-UHFFFAOYSA-N
XLogP0.33
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide
CID 107027119
3-oxo-N-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 142541968
N-[2-[2-(3-oxopropoxy)ethoxy]ethyl]-3-sulfanylpropanamide
CID 88982905
N-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-sulfanylpropanamide
CID 57182546
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-8-sulfanyloctanamide
CID 71381103
3-amino-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 61274475
3-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 63828602
3-methoxy-N-[2-[2-[2-(3-methoxypropanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 166969109
ethane;4-oxo-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]pentanamide
CID 145408337
ethene;N-[2-[5-(2-sulfanylethoxy)pentoxy]ethyl]henicos-10-ynamide
CID 163381079
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-16-sulfanylhexadecanamide
CID 101129520
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(3-sulfanylpropanoylamino)ethyl]propanamide
CID 101361634

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride?
The IUPAC name of 4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride (CID 154676723) is 4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride.
What is the SMILES notation for 4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride?
The canonical SMILES for 4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride is O=C(F)CCC(=O)NCCOCCS.
What is the InChIKey of 4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride?
The InChIKey is PTMDXPUULSZXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO3S/c9-7(11)1-2-8(12)10-3-4-13-5-6-14/h14H,1-6H2,(H,10,12).
What are the key properties of 4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride?
4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride has a molecular weight of 223.27 g/mol, XLogP of 0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride is sourced from PubChem (CID 154676723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).