S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate

C16H17FO4S2 — CID 164525298

IUPACS-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate
SMILESCCC(=O)SCCOCCOc1cc(=S)oc2ccc(F)cc12
InChIInChI=1S/C16H17FO4S2/c1-2-15(18)23-8-7-19-5-6-20-14-10-16(22)21-13-4-3-11(17)9-12(13)14/h3-4,9-10H,2,5-8H2,1H3
InChIKeyKKZYSOLXYZDMME-UHFFFAOYSA-N
MW356.44 g/mol
LogP4.37
Rot. Bonds8

About S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate

S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate (PubChem CID 164525298) has the molecular formula C16H17FO4S2 and a molecular weight of 356.44 g/mol. Its IUPAC name is S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate.

Molecular Properties

Compound NameS-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate
PubChem CID164525298
Molecular FormulaC16H17FO4S2
Molecular Weight356.44 g/mol
Exact Mass356.06
IUPAC NameS-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate
SMILESCCC(=O)SCCOCCOc1cc(=S)oc2ccc(F)cc12
InChIInChI=1S/C16H17FO4S2/c1-2-15(18)23-8-7-19-5-6-20-14-10-16(22)21-13-4-3-11(17)9-12(13)14/h3-4,9-10H,2,5-8H2,1H3
InChIKeyKKZYSOLXYZDMME-UHFFFAOYSA-N
XLogP4.37
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate?
The IUPAC name of S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate (CID 164525298) is S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate.
What is the SMILES notation for S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate?
The canonical SMILES for S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate is CCC(=O)SCCOCCOc1cc(=S)oc2ccc(F)cc12.
What is the InChIKey of S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate?
The InChIKey is KKZYSOLXYZDMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO4S2/c1-2-15(18)23-8-7-19-5-6-20-14-10-16(22)21-13-4-3-11(17)9-12(13)14/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate?
S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate has a molecular weight of 356.44 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(6-fluoro-2-sulfanylidenechromen-4-yl)oxyethoxy]ethyl] propanethioate is sourced from PubChem (CID 164525298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).