3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid

C10H14O3S2 — CID 107770142

IUPAC3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid
SMILESCC(O)C(C)SCc1ccsc1C(=O)O
InChIInChI=1S/C10H14O3S2/c1-6(11)7(2)15-5-8-3-4-14-9(8)10(12)13/h3-4,6-7,11H,5H2,1-2H3,(H,12,13)
InChIKeyCAHHMBZZDGVIFR-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.45
Rot. Bonds5

About 3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid

3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid (PubChem CID 107770142) has the molecular formula C10H14O3S2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid
PubChem CID107770142
Molecular FormulaC10H14O3S2
Molecular Weight246.35 g/mol
Exact Mass246.04
IUPAC Name3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid
SMILESCC(O)C(C)SCc1ccsc1C(=O)O
InChIInChI=1S/C10H14O3S2/c1-6(11)7(2)15-5-8-3-4-14-9(8)10(12)13/h3-4,6-7,11H,5H2,1-2H3,(H,12,13)
InChIKeyCAHHMBZZDGVIFR-UHFFFAOYSA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid (CID 107770142) is 3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid is CC(O)C(C)SCc1ccsc1C(=O)O.
What is the InChIKey of 3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid?
The InChIKey is CAHHMBZZDGVIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S2/c1-6(11)7(2)15-5-8-3-4-14-9(8)10(12)13/h3-4,6-7,11H,5H2,1-2H3,(H,12,13).
What are the key properties of 3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid?
3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid has a molecular weight of 246.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 107770142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).