3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid

C15H16O3S2 — CID 62996399

IUPAC3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CSC1CCOCC1
InChIInChI=1S/C15H16O3S2/c16-15(17)14-12(9-19-10-5-7-18-8-6-10)11-3-1-2-4-13(11)20-14/h1-4,10H,5-9H2,(H,16,17)
InChIKeyUDSIXCRPEXPGKW-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.01
Rot. Bonds4

About 3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid

3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 62996399) has the molecular formula C15H16O3S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID62996399
Molecular FormulaC15H16O3S2
Molecular Weight308.42 g/mol
Exact Mass308.05
IUPAC Name3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1CSC1CCOCC1
InChIInChI=1S/C15H16O3S2/c16-15(17)14-12(9-19-10-5-7-18-8-6-10)11-3-1-2-4-13(11)20-14/h1-4,10H,5-9H2,(H,16,17)
InChIKeyUDSIXCRPEXPGKW-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364898
3-(oxetan-3-yloxymethyl)-1-benzothiophene-2-carboxylic acid
CID 102605350
3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103242475
3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43542327
4-benzylsulfanyloxane
CID 53484657
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid
CID 62996761
3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 64520978
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364863
3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43373071
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (CID 62996399) is 3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1CSC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is UDSIXCRPEXPGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S2/c16-15(17)14-12(9-19-10-5-7-18-8-6-10)11-3-1-2-4-13(11)20-14/h1-4,10H,5-9H2,(H,16,17).
What are the key properties of 3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 62996399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).