4,4,4-trichloro-3-thiophen-2-ylbutanoic acid

C8H7Cl3O2S — CID 70594713

IUPAC4,4,4-trichloro-3-thiophen-2-ylbutanoic acid
SMILESO=C(O)CC(c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl3O2S/c9-8(10,11)5(4-7(12)13)6-2-1-3-14-6/h1-3,5H,4H2,(H,12,13)
InChIKeyOXRRGNRNNTWCGB-UHFFFAOYSA-N
MW273.57 g/mol
LogP3.68
Rot. Bonds3

About 4,4,4-trichloro-3-thiophen-2-ylbutanoic acid

4,4,4-trichloro-3-thiophen-2-ylbutanoic acid (PubChem CID 70594713) has the molecular formula C8H7Cl3O2S and a molecular weight of 273.57 g/mol. Its IUPAC name is 4,4,4-trichloro-3-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trichloro-3-thiophen-2-ylbutanoic acid
PubChem CID70594713
Molecular FormulaC8H7Cl3O2S
Molecular Weight273.57 g/mol
Exact Mass271.92
IUPAC Name4,4,4-trichloro-3-thiophen-2-ylbutanoic acid
SMILESO=C(O)CC(c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H7Cl3O2S/c9-8(10,11)5(4-7(12)13)6-2-1-3-14-6/h1-3,5H,4H2,(H,12,13)
InChIKeyOXRRGNRNNTWCGB-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-thiophen-2-ylpentanedioic acid
CID 139509804
2-amino-3-thiophen-2-ylpentanedioic acid
CID 174368637
4-oxo-4-(propylamino)-3-thiophen-2-ylbutanoic acid
CID 112515750
4-amino-3-hydroxy-4-thiophen-2-ylbutanoic acid
CID 156789999
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
2-thiophen-2-ylbutanoic acid;hydrochloride
CID 141021688
3-thiophen-2-yloctanoic acid
CID 57187162
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-3-thiophen-2-ylbutanoic acid?
The IUPAC name of 4,4,4-trichloro-3-thiophen-2-ylbutanoic acid (CID 70594713) is 4,4,4-trichloro-3-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 4,4,4-trichloro-3-thiophen-2-ylbutanoic acid?
The canonical SMILES for 4,4,4-trichloro-3-thiophen-2-ylbutanoic acid is O=C(O)CC(c1cccs1)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-3-thiophen-2-ylbutanoic acid?
The InChIKey is OXRRGNRNNTWCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O2S/c9-8(10,11)5(4-7(12)13)6-2-1-3-14-6/h1-3,5H,4H2,(H,12,13).
What are the key properties of 4,4,4-trichloro-3-thiophen-2-ylbutanoic acid?
4,4,4-trichloro-3-thiophen-2-ylbutanoic acid has a molecular weight of 273.57 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-3-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 70594713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).