3-chloro-1-thiophen-2-ylpropan-1-one

C7H7ClOS — CID 7567855

IUPAC3-chloro-1-thiophen-2-ylpropan-1-one
SMILESO=C(CCCl)c1cccs1
InChIInChI=1S/C7H7ClOS/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3-4H2
InChIKeyMSLOAFIOTOHDIE-UHFFFAOYSA-N
MW174.65 g/mol
LogP2.56
Rot. Bonds3

About 3-chloro-1-thiophen-2-ylpropan-1-one

3-chloro-1-thiophen-2-ylpropan-1-one (PubChem CID 7567855) has the molecular formula C7H7ClOS and a molecular weight of 174.65 g/mol. Its IUPAC name is 3-chloro-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-thiophen-2-ylpropan-1-one
PubChem CID7567855
Molecular FormulaC7H7ClOS
Molecular Weight174.65 g/mol
Exact Mass173.99
IUPAC Name3-chloro-1-thiophen-2-ylpropan-1-one
SMILESO=C(CCCl)c1cccs1
InChIInChI=1S/C7H7ClOS/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3-4H2
InChIKeyMSLOAFIOTOHDIE-UHFFFAOYSA-N
XLogP2.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Acetylthiophene
CID 6920
2-Propionylthiophene
CID 26179
2-Acetyl-5-methylthiophene
CID 83655
2-Thiophenecarbonyl chloride
CID 78928
2-Thiopheneacetyl chloride
CID 162362
2-Butanoylthiophene
CID 79248
2-Acetyl-5-chlorothiophene
CID 80572
2-Pentanoylthiophene
CID 574100
1-(5-Bromothiophen-2-yl)-2-chloroethanone
CID 2757188
1-(4-Bromo-2-thienyl)-2-chloroethanone
CID 6539166
2-Chloro-1-(2,5-dimethylthiophen-3-yl)ethan-1-one
CID 678545
2-(Chloroacetyl)thiophene
CID 2757925

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-chloro-1-thiophen-2-ylpropan-1-one (CID 7567855) is 3-chloro-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-chloro-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-chloro-1-thiophen-2-ylpropan-1-one is O=C(CCCl)c1cccs1.
What is the InChIKey of 3-chloro-1-thiophen-2-ylpropan-1-one?
The InChIKey is MSLOAFIOTOHDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClOS/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3-4H2.
What are the key properties of 3-chloro-1-thiophen-2-ylpropan-1-one?
3-chloro-1-thiophen-2-ylpropan-1-one has a molecular weight of 174.65 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 7567855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).