2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid

C11H11FO2S — CID 82391493

IUPAC2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid
SMILESO=C(O)CC1CCSc2c(F)cccc21
InChIInChI=1S/C11H11FO2S/c12-9-3-1-2-8-7(6-10(13)14)4-5-15-11(8)9/h1-3,7H,4-6H2,(H,13,14)
InChIKeyUEMBKNTYLGBPJR-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.88
Rot. Bonds2

About 2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid

2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid (PubChem CID 82391493) has the molecular formula C11H11FO2S and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid.

Molecular Properties

Compound Name2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid
PubChem CID82391493
Molecular FormulaC11H11FO2S
Molecular Weight226.27 g/mol
Exact Mass226.05
IUPAC Name2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid
SMILESO=C(O)CC1CCSc2c(F)cccc21
InChIInChI=1S/C11H11FO2S/c12-9-3-1-2-8-7(6-10(13)14)4-5-15-11(8)9/h1-3,7H,4-6H2,(H,13,14)
InChIKeyUEMBKNTYLGBPJR-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid?
The IUPAC name of 2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid (CID 82391493) is 2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid.
What is the SMILES notation for 2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid?
The canonical SMILES for 2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid is O=C(O)CC1CCSc2c(F)cccc21.
What is the InChIKey of 2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid?
The InChIKey is UEMBKNTYLGBPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2S/c12-9-3-1-2-8-7(6-10(13)14)4-5-15-11(8)9/h1-3,7H,4-6H2,(H,13,14).
What are the key properties of 2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid?
2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid has a molecular weight of 226.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetic acid is sourced from PubChem (CID 82391493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).