2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid

C14H14O3S — CID 129056873

IUPAC2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2cc(S(C)=O)ccc2c1
InChIInChI=1S/C14H14O3S/c1-9(14(15)16)10-3-4-12-8-13(18(2)17)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
InChIKeyWSORMMUWTNPYQP-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.77
Rot. Bonds3

About 2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid

2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid (PubChem CID 129056873) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid
PubChem CID129056873
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2cc(S(C)=O)ccc2c1
InChIInChI=1S/C14H14O3S/c1-9(14(15)16)10-3-4-12-8-13(18(2)17)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
InChIKeyWSORMMUWTNPYQP-UHFFFAOYSA-N
XLogP2.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[6-(methylsulfanyl)naphthalen-2-yl]propanoic acid
CID 46861569
6-Methylthio-2-naphthyl-alpha-methylacetic acid
CID 20335119
(2R)-2-(6-methylsulfanylnaphthalen-2-yl)propanoic acid
CID 124464431
2-(6-Methylsulfonylnaphthalen-2-yl)propanoic acid
CID 129056875
{4-[4-(3,5-Difluorobenzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711190
{4-[4-(3,5-Bis-trifluoromethyl-benzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711192
{4-[4-(2,6-Difluorobenzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711193
[6-Fluoro-4-(4-methansulfonyl-phenyl)-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711573
{4-[4-(2,4-Difluorobenzenesulfonyl)-phenyl]-6-fluoro-3-methyl-naphthalen-2-yl}-acetic acid
CID 71712141
2-[4-(4-Chloro-benzyl)-7-methylsulfanyl-naphthalen-1-yl]-propionic acid
CID 44324004
2-[4-(4-Chloro-benzyl)-7-methanesulfonyl-naphthalen-1-yl]-propionic acid
CID 44324204
2-[4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalene-2-sulfonyl)phenyl]acetic acid
CID 117911715

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid?
The IUPAC name of 2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid (CID 129056873) is 2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid?
The canonical SMILES for 2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid is CC(C(=O)O)c1ccc2cc(S(C)=O)ccc2c1.
What is the InChIKey of 2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid?
The InChIKey is WSORMMUWTNPYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-9(14(15)16)10-3-4-12-8-13(18(2)17)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16).
What are the key properties of 2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid?
2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfinylnaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 129056873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).