4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid

C12H12O2S3 — CID 79150186

IUPAC4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCCc1ccc(CSc2csc(C(=O)O)c2)s1
InChIInChI=1S/C12H12O2S3/c1-2-8-3-4-9(17-8)6-15-10-5-11(12(13)14)16-7-10/h3-5,7H,2,6H2,1H3,(H,13,14)
InChIKeySZUAACGLTYBDIT-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.36
Rot. Bonds5

About 4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid

4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79150186) has the molecular formula C12H12O2S3 and a molecular weight of 284.43 g/mol. Its IUPAC name is 4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79150186
Molecular FormulaC12H12O2S3
Molecular Weight284.43 g/mol
Exact Mass284.00
IUPAC Name4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCCc1ccc(CSc2csc(C(=O)O)c2)s1
InChIInChI=1S/C12H12O2S3/c1-2-8-3-4-9(17-8)6-15-10-5-11(12(13)14)16-7-10/h3-5,7H,2,6H2,1H3,(H,13,14)
InChIKeySZUAACGLTYBDIT-UHFFFAOYSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-ethylthiophen-2-yl)methoxy]thiophene-2-carboxylic acid
CID 66436704
2-[4-[(5-ethylthiophen-2-yl)methylsulfanyl]phenyl]acetic acid
CID 64926971
4-(2-ethylbutylsulfanyl)thiophene-2-carboxylic acid
CID 82927723
4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 79149154
4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139567
4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150188
4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140243
4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid
CID 79149069
4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139067
4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79149430
4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140151
4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150086

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid (CID 79150186) is 4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid is CCc1ccc(CSc2csc(C(=O)O)c2)s1.
What is the InChIKey of 4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is SZUAACGLTYBDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S3/c1-2-8-3-4-9(17-8)6-15-10-5-11(12(13)14)16-7-10/h3-5,7H,2,6H2,1H3,(H,13,14).
What are the key properties of 4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 284.43 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79150186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).