1-[4-(chloromethyl)thiophen-2-yl]ethanone

C7H7ClOS — CID 1415670

IUPAC1-[4-(chloromethyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CCl)cs1
InChIInChI=1S/C7H7ClOS/c1-5(9)7-2-6(3-8)4-10-7/h2,4H,3H2,1H3
InChIKeyNCDGDGCGEPGKBS-UHFFFAOYSA-N
MW174.65 g/mol
LogP2.69
Rot. Bonds2

About 1-[4-(chloromethyl)thiophen-2-yl]ethanone

1-[4-(chloromethyl)thiophen-2-yl]ethanone (PubChem CID 1415670) has the molecular formula C7H7ClOS and a molecular weight of 174.65 g/mol. Its IUPAC name is 1-[4-(chloromethyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(chloromethyl)thiophen-2-yl]ethanone
PubChem CID1415670
Molecular FormulaC7H7ClOS
Molecular Weight174.65 g/mol
Exact Mass173.99
IUPAC Name1-[4-(chloromethyl)thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CCl)cs1
InChIInChI=1S/C7H7ClOS/c1-5(9)7-2-6(3-8)4-10-7/h2,4H,3H2,1H3
InChIKeyNCDGDGCGEPGKBS-UHFFFAOYSA-N
XLogP2.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 52.69
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
3-Methyl-2-acetylthiophene
CID 83653
3-Acetyl-2,5-dimethylthiophene
CID 520191
2-Chloro-1-(2,5-dimethylthiophen-3-yl)ethan-1-one
CID 678545
2-(Chloroacetyl)thiophene
CID 2757925
2-Chloro-1-(3-methyl-2-thienyl)-ethanone
CID 6539177
2-Chloro-1-(4-methylthiophen-2-yl)ethan-1-one
CID 6539178
4-(Chloromethyl)thiophene-2-carbaldehyde
CID 1415671
1-(4-Methyl-2-thienyl)ethan-1-one
CID 83654
Chloromethyl Thienyl Ketone deriv. 7
CID 6539170
1-(4-Acetylthiophen-2-yl)-2-chloroethan-1-one
CID 6539172
Chloromethyl Thienyl Ketone deriv. 9
CID 6539176

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-(chloromethyl)thiophen-2-yl]ethanone (CID 1415670) is 1-[4-(chloromethyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-(chloromethyl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-(chloromethyl)thiophen-2-yl]ethanone is CC(=O)c1cc(CCl)cs1.
What is the InChIKey of 1-[4-(chloromethyl)thiophen-2-yl]ethanone?
The InChIKey is NCDGDGCGEPGKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClOS/c1-5(9)7-2-6(3-8)4-10-7/h2,4H,3H2,1H3.
What are the key properties of 1-[4-(chloromethyl)thiophen-2-yl]ethanone?
1-[4-(chloromethyl)thiophen-2-yl]ethanone has a molecular weight of 174.65 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 1415670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).