2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid

C11H14O4S — CID 62996761

IUPAC2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CSC1CCOCC1
InChIInChI=1S/C11H14O4S/c12-11(13)9-3-6-15-10(9)7-16-8-1-4-14-5-2-8/h3,6,8H,1-2,4-5,7H2,(H,12,13)
InChIKeyCWJWKMLVWYCDIB-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.39
Rot. Bonds4

About 2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid

2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid (PubChem CID 62996761) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid
PubChem CID62996761
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CSC1CCOCC1
InChIInChI=1S/C11H14O4S/c12-11(13)9-3-6-15-10(9)7-16-8-1-4-14-5-2-8/h3,6,8H,1-2,4-5,7H2,(H,12,13)
InChIKeyCWJWKMLVWYCDIB-UHFFFAOYSA-N
XLogP2.39
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxetan-3-ylsulfanylmethyl)furan-3-carboxylic acid
CID 79325687
2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692212
2-(oxan-4-ylsulfanyl)benzoic acid
CID 62995870
2-[(morpholin-4-ylamino)methyl]furan-3-carboxylic acid
CID 103261035
4-benzylsulfanyloxane
CID 53484657
3-(oxan-4-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
CID 62996399
2-(3-hydroxypropylsulfanylmethyl)furan-3-carboxylic acid
CID 66113807
2-[(oxan-3-ylamino)methyl]furan-3-carboxylic acid
CID 103251607
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43416927
2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]furan-3-carboxylic acid
CID 103262999
2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692043
2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid
CID 103250437

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid?
The IUPAC name of 2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid (CID 62996761) is 2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid is O=C(O)c1ccoc1CSC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid?
The InChIKey is CWJWKMLVWYCDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c12-11(13)9-3-6-15-10(9)7-16-8-1-4-14-5-2-8/h3,6,8H,1-2,4-5,7H2,(H,12,13).
What are the key properties of 2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid?
2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfanylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 62996761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).