5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid

C11H14O3S2 — CID 107746093

IUPAC5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCC1OCCC1SCc1ccc(C(=O)O)s1
InChIInChI=1S/C11H14O3S2/c1-7-9(4-5-14-7)15-6-8-2-3-10(16-8)11(12)13/h2-3,7,9H,4-6H2,1H3,(H,12,13)
InChIKeyBNPTXPSJCWGSJA-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.86
Rot. Bonds4

About 5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid

5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid (PubChem CID 107746093) has the molecular formula C11H14O3S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
PubChem CID107746093
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Name5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
SMILESCC1OCCC1SCc1ccc(C(=O)O)s1
InChIInChI=1S/C11H14O3S2/c1-7-9(4-5-14-7)15-6-8-2-3-10(16-8)11(12)13/h2-3,7,9H,4-6H2,1H3,(H,12,13)
InChIKeyBNPTXPSJCWGSJA-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid (CID 107746093) is 5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid is CC1OCCC1SCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
The InChIKey is BNPTXPSJCWGSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S2/c1-7-9(4-5-14-7)15-6-8-2-3-10(16-8)11(12)13/h2-3,7,9H,4-6H2,1H3,(H,12,13).
What are the key properties of 5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid?
5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid has a molecular weight of 258.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyloxolan-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 107746093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).