3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid

C16H18O3S — CID 2478636

IUPAC3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C16H18O3S/c17-16(18)15-13(10-20-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-15/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,18)
InChIKeyQMCFJKXBRHJGKO-UHFFFAOYSA-N
MW290.38 g/mol
LogP4.70
Rot. Bonds4

About 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid

3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 2478636) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID2478636
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C16H18O3S/c17-16(18)15-13(10-20-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-15/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,18)
InChIKeyQMCFJKXBRHJGKO-UHFFFAOYSA-N
XLogP4.70
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78800205
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 119485439
3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 2413265
3-(cyclohexylsulfanylmethyl)-N-[2-(furan-2-carbonylamino)ethyl]-1-benzofuran-2-carboxamide
CID 55549464
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 8882741
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42977927
3-(cyclohexylsulfanylmethyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-benzofuran-2-carboxamide
CID 16575217
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 120806830

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid (CID 2478636) is 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CSC1CCCCC1.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is QMCFJKXBRHJGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c17-16(18)15-13(10-20-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-15/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,18).
What are the key properties of 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 290.38 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 2478636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).