2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid

C18H18O3S — CID 54151209

IUPAC2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid
SMILESCC(Oc1ccc(C2CCSc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C18H18O3S/c1-12(18(19)20)21-14-8-6-13(7-9-14)15-10-11-22-17-5-3-2-4-16(15)17/h2-9,12,15H,10-11H2,1H3,(H,19,20)
InChIKeyOHWJADKBEWBQBX-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.17
Rot. Bonds4

About 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid

2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid (PubChem CID 54151209) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid
PubChem CID54151209
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid
SMILESCC(Oc1ccc(C2CCSc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C18H18O3S/c1-12(18(19)20)21-14-8-6-13(7-9-14)15-10-11-22-17-5-3-2-4-16(15)17/h2-9,12,15H,10-11H2,1H3,(H,19,20)
InChIKeyOHWJADKBEWBQBX-UHFFFAOYSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid (CID 54151209) is 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid is CC(Oc1ccc(C2CCSc3ccccc32)cc1)C(=O)O.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid?
The InChIKey is OHWJADKBEWBQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-12(18(19)20)21-14-8-6-13(7-9-14)15-10-11-22-17-5-3-2-4-16(15)17/h2-9,12,15H,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid?
2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid has a molecular weight of 314.41 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-thiochromen-4-yl)phenoxy]propanoic acid is sourced from PubChem (CID 54151209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).