S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate

C18H19FO3S2 — CID 164525093

IUPACS-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate
SMILESC=CC(=O)SCCCCCCOc1cc2cc(F)ccc2oc1=S
InChIInChI=1S/C18H19FO3S2/c1-2-17(20)24-10-6-4-3-5-9-21-16-12-13-11-14(19)7-8-15(13)22-18(16)23/h2,7-8,11-12H,1,3-6,9-10H2
InChIKeyUVDUILUQIXQMCY-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.69
Rot. Bonds9

About S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate

S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate (PubChem CID 164525093) has the molecular formula C18H19FO3S2 and a molecular weight of 366.48 g/mol. Its IUPAC name is S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate
PubChem CID164525093
Molecular FormulaC18H19FO3S2
Molecular Weight366.48 g/mol
Exact Mass366.08
IUPAC NameS-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate
SMILESC=CC(=O)SCCCCCCOc1cc2cc(F)ccc2oc1=S
InChIInChI=1S/C18H19FO3S2/c1-2-17(20)24-10-6-4-3-5-9-21-16-12-13-11-14(19)7-8-15(13)22-18(16)23/h2,7-8,11-12H,1,3-6,9-10H2
InChIKeyUVDUILUQIXQMCY-UHFFFAOYSA-N
XLogP5.69
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate?
The IUPAC name of S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate (CID 164525093) is S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate.
What is the SMILES notation for S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate?
The canonical SMILES for S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate is C=CC(=O)SCCCCCCOc1cc2cc(F)ccc2oc1=S.
What is the InChIKey of S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate?
The InChIKey is UVDUILUQIXQMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO3S2/c1-2-17(20)24-10-6-4-3-5-9-21-16-12-13-11-14(19)7-8-15(13)22-18(16)23/h2,7-8,11-12H,1,3-6,9-10H2.
What are the key properties of S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate?
S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate has a molecular weight of 366.48 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-(6-fluoro-2-sulfanylidenechromen-3-yl)oxyhexyl] prop-2-enethioate is sourced from PubChem (CID 164525093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).