4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one

C8H8Cl2OS — CID 13091616

IUPAC4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one
SMILESO=C(CCCCl)c1ccc(Cl)s1
InChIInChI=1S/C8H8Cl2OS/c9-5-1-2-6(11)7-3-4-8(10)12-7/h3-4H,1-2,5H2
InChIKeyUCUZXTXTUIDFFH-UHFFFAOYSA-N
MW223.12 g/mol
LogP3.60
Rot. Bonds4

About 4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one

4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one (PubChem CID 13091616) has the molecular formula C8H8Cl2OS and a molecular weight of 223.12 g/mol. Its IUPAC name is 4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one
PubChem CID13091616
Molecular FormulaC8H8Cl2OS
Molecular Weight223.12 g/mol
Exact Mass221.97
IUPAC Name4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one
SMILESO=C(CCCCl)c1ccc(Cl)s1
InChIInChI=1S/C8H8Cl2OS/c9-5-1-2-6(11)7-3-4-8(10)12-7/h3-4H,1-2,5H2
InChIKeyUCUZXTXTUIDFFH-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one (CID 13091616) is 4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one is O=C(CCCCl)c1ccc(Cl)s1.
What is the InChIKey of 4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one?
The InChIKey is UCUZXTXTUIDFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2OS/c9-5-1-2-6(11)7-3-4-8(10)12-7/h3-4H,1-2,5H2.
What are the key properties of 4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one?
4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one has a molecular weight of 223.12 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5-chlorothiophen-2-yl)butan-1-one is sourced from PubChem (CID 13091616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).