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

C11H16O4S — CID 107770126

IUPAC4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSC(C)C(C)O
InChIInChI=1S/C11H16O4S/c1-6(12)8(3)16-5-9-4-10(11(13)14)15-7(9)2/h4,6,8,12H,5H2,1-3H3,(H,13,14)
InChIKeyIRQREJNYGKYLMQ-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.29
Rot. Bonds5

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

4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid (PubChem CID 107770126) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
PubChem CID107770126
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CSC(C)C(C)O
InChIInChI=1S/C11H16O4S/c1-6(12)8(3)16-5-9-4-10(11(13)14)15-7(9)2/h4,6,8,12H,5H2,1-3H3,(H,13,14)
InChIKeyIRQREJNYGKYLMQ-UHFFFAOYSA-N
XLogP2.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid (CID 107770126) is 4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CSC(C)C(C)O.
What is the InChIKey of 4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
The InChIKey is IRQREJNYGKYLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-6(12)8(3)16-5-9-4-10(11(13)14)15-7(9)2/h4,6,8,12H,5H2,1-3H3,(H,13,14).
What are the key properties of 4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid?
4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid has a molecular weight of 244.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutan-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 107770126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).