5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid

C10H14O4S — CID 66104367

IUPAC5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid
SMILESCC(CCO)SCc1cc(C(=O)O)co1
InChIInChI=1S/C10H14O4S/c1-7(2-3-11)15-6-9-4-8(5-14-9)10(12)13/h4-5,7,11H,2-3,6H2,1H3,(H,12,13)
InChIKeyAOYHPTDRZMLWOW-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.98
Rot. Bonds6

About 5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid

5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid (PubChem CID 66104367) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is 5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid
PubChem CID66104367
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid
SMILESCC(CCO)SCc1cc(C(=O)O)co1
InChIInChI=1S/C10H14O4S/c1-7(2-3-11)15-6-9-4-8(5-14-9)10(12)13/h4-5,7,11H,2-3,6H2,1H3,(H,12,13)
InChIKeyAOYHPTDRZMLWOW-UHFFFAOYSA-N
XLogP1.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid?
The IUPAC name of 5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid (CID 66104367) is 5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid is CC(CCO)SCc1cc(C(=O)O)co1.
What is the InChIKey of 5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid?
The InChIKey is AOYHPTDRZMLWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-7(2-3-11)15-6-9-4-8(5-14-9)10(12)13/h4-5,7,11H,2-3,6H2,1H3,(H,12,13).
What are the key properties of 5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid?
5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid has a molecular weight of 230.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 66104367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).