2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid

C15H14O4S — CID 146004513

IUPAC2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc2cc(C(=O)CSCC(=O)O)ccc2c1
InChIInChI=1S/C15H14O4S/c1-19-13-5-4-10-6-12(3-2-11(10)7-13)14(16)8-20-9-15(17)18/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyIJUMGJXSIJGZDZ-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.85
Rot. Bonds6

About 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid

2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 146004513) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid
PubChem CID146004513
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc2cc(C(=O)CSCC(=O)O)ccc2c1
InChIInChI=1S/C15H14O4S/c1-19-13-5-4-10-6-12(3-2-11(10)7-13)14(16)8-20-9-15(17)18/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyIJUMGJXSIJGZDZ-UHFFFAOYSA-N
XLogP2.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid (CID 146004513) is 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid is COc1ccc2cc(C(=O)CSCC(=O)O)ccc2c1.
What is the InChIKey of 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is IJUMGJXSIJGZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-19-13-5-4-10-6-12(3-2-11(10)7-13)14(16)8-20-9-15(17)18/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 290.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 146004513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).