2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid

C12H12O4S — CID 91513407

IUPAC2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
SMILESCc1ccc2oc(CC(=O)O)c(S(C)=O)c2c1
InChIInChI=1S/C12H12O4S/c1-7-3-4-9-8(5-7)12(17(2)15)10(16-9)6-11(13)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyKRCAALHHBJXKLM-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.11
Rot. Bonds3

About 2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid

2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid (PubChem CID 91513407) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
PubChem CID91513407
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
SMILESCc1ccc2oc(CC(=O)O)c(S(C)=O)c2c1
InChIInChI=1S/C12H12O4S/c1-7-3-4-9-8(5-7)12(17(2)15)10(16-9)6-11(13)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyKRCAALHHBJXKLM-UHFFFAOYSA-N
XLogP2.11
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
CID 91064365
2,5-dimethyl-3-[(S)-methylsulfinyl]-1-benzofuran
CID 139071712
ethyl 2-[3-[(R)-ethylsulfinyl]-5-methyl-1-benzofuran-2-yl]acetate
CID 139076357
ethyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
CID 91427944
3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid
CID 82389848
propyl 2-[5-chloro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
CID 139076122
2-(4-bromophenyl)-5-methyl-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139072598
2-(5-methyl-2,1-benzoxazol-3-yl)acetic acid
CID 105444721
propan-2-yl 2-(3-methylsulfinyl-1-benzofuran-2-yl)acetate
CID 91560443
CID 158430443
CID 158430443
ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate
CID 90755134
3-chloro-5-methyl-1-benzofuran-2-carboxylic acid
CID 82394773

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid?
The IUPAC name of 2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid (CID 91513407) is 2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid?
The canonical SMILES for 2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid is Cc1ccc2oc(CC(=O)O)c(S(C)=O)c2c1.
What is the InChIKey of 2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid?
The InChIKey is KRCAALHHBJXKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-7-3-4-9-8(5-7)12(17(2)15)10(16-9)6-11(13)14/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid?
2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid has a molecular weight of 252.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid is sourced from PubChem (CID 91513407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).