4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid

C12H14O4S — CID 117389021

IUPAC4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid
SMILESCOc1cc2c(cc1CCCC(=O)O)OCS2
InChIInChI=1S/C12H14O4S/c1-15-9-6-11-10(16-7-17-11)5-8(9)3-2-4-12(13)14/h5-6H,2-4,7H2,1H3,(H,13,14)
InChIKeyUEJUCIHVQUZQAX-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.54
Rot. Bonds5

About 4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid

4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid (PubChem CID 117389021) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid
PubChem CID117389021
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid
SMILESCOc1cc2c(cc1CCCC(=O)O)OCS2
InChIInChI=1S/C12H14O4S/c1-15-9-6-11-10(16-7-17-11)5-8(9)3-2-4-12(13)14/h5-6H,2-4,7H2,1H3,(H,13,14)
InChIKeyUEJUCIHVQUZQAX-UHFFFAOYSA-N
XLogP2.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methoxy-1,3-benzoxathiol-6-yl)ethanol
CID 117303089
4-(1,3-benzoxathiol-6-yl)butanoic acid
CID 117322068
1-(5-methoxy-1,3-benzoxathiol-6-yl)ethanone
CID 66871315
4-[4-(dimethylamino)-2,5-dimethoxyphenyl]butanoic acid
CID 117421697
4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)butanoic acid
CID 117340504
4-(2,5-dimethoxy-4-piperidin-1-ylphenyl)butanoic acid
CID 117492352
4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117434316
(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
CID 50903027
4-(5-methoxy-1,3-benzodioxol-4-yl)butanoic acid
CID 117348701
4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 117429741
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
4-(2-methoxy-5-methylsulfonylphenyl)butanoic acid
CID 117433758

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid?
The IUPAC name of 4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid (CID 117389021) is 4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid.
What is the SMILES notation for 4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid?
The canonical SMILES for 4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid is COc1cc2c(cc1CCCC(=O)O)OCS2.
What is the InChIKey of 4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid?
The InChIKey is UEJUCIHVQUZQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-15-9-6-11-10(16-7-17-11)5-8(9)3-2-4-12(13)14/h5-6H,2-4,7H2,1H3,(H,13,14).
What are the key properties of 4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid?
4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid has a molecular weight of 254.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid is sourced from PubChem (CID 117389021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).