2,3-dichloropropyl thiophene-2-carboxylate

C8H8Cl2O2S — CID 102162681

IUPAC2,3-dichloropropyl thiophene-2-carboxylate
SMILESO=C(OCC(Cl)CCl)c1cccs1
InChIInChI=1S/C8H8Cl2O2S/c9-4-6(10)5-12-8(11)7-2-1-3-13-7/h1-3,6H,4-5H2
InChIKeyJWQICSASAWRLAT-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.75
Rot. Bonds4

About 2,3-dichloropropyl thiophene-2-carboxylate

2,3-dichloropropyl thiophene-2-carboxylate (PubChem CID 102162681) has the molecular formula C8H8Cl2O2S and a molecular weight of 239.12 g/mol. Its IUPAC name is 2,3-dichloropropyl thiophene-2-carboxylate.

Molecular Properties

Compound Name2,3-dichloropropyl thiophene-2-carboxylate
PubChem CID102162681
Molecular FormulaC8H8Cl2O2S
Molecular Weight239.12 g/mol
Exact Mass237.96
IUPAC Name2,3-dichloropropyl thiophene-2-carboxylate
SMILESO=C(OCC(Cl)CCl)c1cccs1
InChIInChI=1S/C8H8Cl2O2S/c9-4-6(10)5-12-8(11)7-2-1-3-13-7/h1-3,6H,4-5H2
InChIKeyJWQICSASAWRLAT-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

aminomethyl thiophene-2-carboxylate
CID 142796710
2-sulfanylethyl thiophene-2-carboxylate
CID 175040305
(2,6-dichlorophenyl)methyl thiophene-2-carboxylate
CID 925952
[2-phenyl-2-(thiophene-2-carbonylamino)ethyl] thiophene-2-carboxylate
CID 3585331
1,3-diaminopropan-2-yl thiophene-2-carboxylate
CID 139769696
3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
4-cyanobutyl thiophene-2-carboxylate
CID 132538634
1-aminopropan-2-yl thiophene-2-carboxylate
CID 175287982
2-(2-methoxyethoxy)ethyl thiophene-2-carboxylate
CID 174814348
heptyl thiophene-2-carboxylate
CID 574115
2-(dimethylamino)ethyl thiophene-2-carboxylate;hydrochloride
CID 52998113

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloropropyl thiophene-2-carboxylate?
The IUPAC name of 2,3-dichloropropyl thiophene-2-carboxylate (CID 102162681) is 2,3-dichloropropyl thiophene-2-carboxylate.
What is the SMILES notation for 2,3-dichloropropyl thiophene-2-carboxylate?
The canonical SMILES for 2,3-dichloropropyl thiophene-2-carboxylate is O=C(OCC(Cl)CCl)c1cccs1.
What is the InChIKey of 2,3-dichloropropyl thiophene-2-carboxylate?
The InChIKey is JWQICSASAWRLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O2S/c9-4-6(10)5-12-8(11)7-2-1-3-13-7/h1-3,6H,4-5H2.
What are the key properties of 2,3-dichloropropyl thiophene-2-carboxylate?
2,3-dichloropropyl thiophene-2-carboxylate has a molecular weight of 239.12 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloropropyl thiophene-2-carboxylate is sourced from PubChem (CID 102162681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).