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

C11H12O3S — CID 117322068

IUPAC4-(1,3-benzoxathiol-6-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2c(c1)OCS2
InChIInChI=1S/C11H12O3S/c12-11(13)3-1-2-8-4-5-10-9(6-8)14-7-15-10/h4-6H,1-3,7H2,(H,12,13)
InChIKeyMHNFWSUEWBCBSQ-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.54
Rot. Bonds4

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

4-(1,3-benzoxathiol-6-yl)butanoic acid (PubChem CID 117322068) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-(1,3-benzoxathiol-6-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,3-benzoxathiol-6-yl)butanoic acid
PubChem CID117322068
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name4-(1,3-benzoxathiol-6-yl)butanoic acid
SMILESO=C(O)CCCc1ccc2c(c1)OCS2
InChIInChI=1S/C11H12O3S/c12-11(13)3-1-2-8-4-5-10-9(6-8)14-7-15-10/h4-6H,1-3,7H2,(H,12,13)
InChIKeyMHNFWSUEWBCBSQ-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-methoxy-1,3-benzoxathiol-6-yl)butanoic acid
CID 117389021
4-(2-methyl-3,4-dihydro-2H-chromen-7-yl)butanoic acid
CID 117340514
4-(6H-benzo[c]chromen-9-yl)butanoic acid
CID 139771669
6-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanoic acid
CID 118649631
7-(2,2-dimethyl-1,3-benzodioxol-5-yl)heptanoic acid
CID 118649626
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-iodophenyl)butanoic acid
CID 4645427
4-(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
CID 82233196
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229
4-[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]butanoic acid
CID 117429053
4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid
CID 159940901

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxathiol-6-yl)butanoic acid?
The IUPAC name of 4-(1,3-benzoxathiol-6-yl)butanoic acid (CID 117322068) is 4-(1,3-benzoxathiol-6-yl)butanoic acid.
What is the SMILES notation for 4-(1,3-benzoxathiol-6-yl)butanoic acid?
The canonical SMILES for 4-(1,3-benzoxathiol-6-yl)butanoic acid is O=C(O)CCCc1ccc2c(c1)OCS2.
What is the InChIKey of 4-(1,3-benzoxathiol-6-yl)butanoic acid?
The InChIKey is MHNFWSUEWBCBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c12-11(13)3-1-2-8-4-5-10-9(6-8)14-7-15-10/h4-6H,1-3,7H2,(H,12,13).
What are the key properties of 4-(1,3-benzoxathiol-6-yl)butanoic acid?
4-(1,3-benzoxathiol-6-yl)butanoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxathiol-6-yl)butanoic acid is sourced from PubChem (CID 117322068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).