5-benzylthiophene-2-carbonyl chloride

C12H9ClOS — CID 175504099

IUPAC5-benzylthiophene-2-carbonyl chloride
SMILESO=C(Cl)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C12H9ClOS/c13-12(14)11-7-6-10(15-11)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyDMTFUHIFQQVVOP-UHFFFAOYSA-N
MW236.72 g/mol
LogP3.72
Rot. Bonds3

About 5-benzylthiophene-2-carbonyl chloride

5-benzylthiophene-2-carbonyl chloride (PubChem CID 175504099) has the molecular formula C12H9ClOS and a molecular weight of 236.72 g/mol. Its IUPAC name is 5-benzylthiophene-2-carbonyl chloride.

Molecular Properties

Compound Name5-benzylthiophene-2-carbonyl chloride
PubChem CID175504099
Molecular FormulaC12H9ClOS
Molecular Weight236.72 g/mol
Exact Mass236.01
IUPAC Name5-benzylthiophene-2-carbonyl chloride
SMILESO=C(Cl)c1ccc(Cc2ccccc2)s1
InChIInChI=1S/C12H9ClOS/c13-12(14)11-7-6-10(15-11)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyDMTFUHIFQQVVOP-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione
CID 59961636
5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride
CID 86235376
(E)-1-(5-benzylthiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one
CID 19561482
5-(methoxymethyl)thiophene-2-carbonyl chloride
CID 21266024
(E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 19563052
3-amino-3-(5-benzylthiophen-2-yl)propanoic acid
CID 135367524
1-[5-[[benzyl(methyl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone
CID 25023811
(E)-1-(5-benzylthiophen-2-yl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-en-1-one
CID 19561383
(E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19561498
4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid
CID 510829
2-(4-benzylphenyl)acetyl chloride
CID 18187385
4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 69139199

Frequently Asked Questions

What is the IUPAC name of 5-benzylthiophene-2-carbonyl chloride?
The IUPAC name of 5-benzylthiophene-2-carbonyl chloride (CID 175504099) is 5-benzylthiophene-2-carbonyl chloride.
What is the SMILES notation for 5-benzylthiophene-2-carbonyl chloride?
The canonical SMILES for 5-benzylthiophene-2-carbonyl chloride is O=C(Cl)c1ccc(Cc2ccccc2)s1.
What is the InChIKey of 5-benzylthiophene-2-carbonyl chloride?
The InChIKey is DMTFUHIFQQVVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClOS/c13-12(14)11-7-6-10(15-11)8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 5-benzylthiophene-2-carbonyl chloride?
5-benzylthiophene-2-carbonyl chloride has a molecular weight of 236.72 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylthiophene-2-carbonyl chloride is sourced from PubChem (CID 175504099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).