S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate

C19H23FO3S2 — CID 164597301

IUPACS-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate
SMILESCCC(=O)SCCCCCCSc1ccc2oc(=O)c(F)c(C)c2c1
InChIInChI=1S/C19H23FO3S2/c1-3-17(21)25-11-7-5-4-6-10-24-14-8-9-16-15(12-14)13(2)18(20)19(22)23-16/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyCNTVGTHMGGHDBV-UHFFFAOYSA-N
MW382.52 g/mol
LogP5.56
Rot. Bonds9

About S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate

S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate (PubChem CID 164597301) has the molecular formula C19H23FO3S2 and a molecular weight of 382.52 g/mol. Its IUPAC name is S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate.

Molecular Properties

Compound NameS-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate
PubChem CID164597301
Molecular FormulaC19H23FO3S2
Molecular Weight382.52 g/mol
Exact Mass382.11
IUPAC NameS-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate
SMILESCCC(=O)SCCCCCCSc1ccc2oc(=O)c(F)c(C)c2c1
InChIInChI=1S/C19H23FO3S2/c1-3-17(21)25-11-7-5-4-6-10-24-14-8-9-16-15(12-14)13(2)18(20)19(22)23-16/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyCNTVGTHMGGHDBV-UHFFFAOYSA-N
XLogP5.56
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate?
The IUPAC name of S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate (CID 164597301) is S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate.
What is the SMILES notation for S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate?
The canonical SMILES for S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate is CCC(=O)SCCCCCCSc1ccc2oc(=O)c(F)c(C)c2c1.
What is the InChIKey of S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate?
The InChIKey is CNTVGTHMGGHDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FO3S2/c1-3-17(21)25-11-7-5-4-6-10-24-14-8-9-16-15(12-14)13(2)18(20)19(22)23-16/h8-9,12H,3-7,10-11H2,1-2H3.
What are the key properties of S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate?
S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate has a molecular weight of 382.52 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-(3-fluoro-4-methyl-2-oxochromen-6-yl)sulfanylhexyl] propanethioate is sourced from PubChem (CID 164597301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).