4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid

C14H14O3S2 — CID 66439319

IUPAC4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid
SMILESCc1ccc(SCCOc2csc(C(=O)O)c2)cc1
InChIInChI=1S/C14H14O3S2/c1-10-2-4-12(5-3-10)18-7-6-17-11-8-13(14(15)16)19-9-11/h2-5,8-9H,6-7H2,1H3,(H,15,16)
InChIKeyVWSJRQUNJIOOSO-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.93
Rot. Bonds6

About 4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid

4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid (PubChem CID 66439319) has the molecular formula C14H14O3S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid
PubChem CID66439319
Molecular FormulaC14H14O3S2
Molecular Weight294.40 g/mol
Exact Mass294.04
IUPAC Name4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid
SMILESCc1ccc(SCCOc2csc(C(=O)O)c2)cc1
InChIInChI=1S/C14H14O3S2/c1-10-2-4-12(5-3-10)18-7-6-17-11-8-13(14(15)16)19-9-11/h2-5,8-9H,6-7H2,1H3,(H,15,16)
InChIKeyVWSJRQUNJIOOSO-UHFFFAOYSA-N
XLogP3.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,5-dimethylphenoxy)ethylsulfanyl]thiophene-2-carboxylic acid
CID 79149167
methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate
CID 60627947
4-(2-propoxyethoxy)thiophene-2-carboxylic acid
CID 106449466
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
4-[(4-methyl-2-pyridinyl)oxy]thiophene-2-carboxylic acid
CID 66436717
4-[(5-ethylthiophen-2-yl)methoxy]thiophene-2-carboxylic acid
CID 66436704
1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid
CID 66438194
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
4-[2-(ethylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 66436441
N-(4-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 38003479
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid (CID 66439319) is 4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid is Cc1ccc(SCCOc2csc(C(=O)O)c2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid?
The InChIKey is VWSJRQUNJIOOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S2/c1-10-2-4-12(5-3-10)18-7-6-17-11-8-13(14(15)16)19-9-11/h2-5,8-9H,6-7H2,1H3,(H,15,16).
What are the key properties of 4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid?
4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid has a molecular weight of 294.40 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)sulfanylethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 66439319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).