1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one

C14H12Cl2OS — CID 105076244

IUPAC1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2OS/c15-12-7-6-10(9-13(12)16)14(17)5-1-3-11-4-2-8-18-11/h2,4,6-9H,1,3,5H2
InChIKeyZUJVBPHCGNIOIQ-UHFFFAOYSA-N
MW299.22 g/mol
LogP5.26
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one

1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one (PubChem CID 105076244) has the molecular formula C14H12Cl2OS and a molecular weight of 299.22 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one
PubChem CID105076244
Molecular FormulaC14H12Cl2OS
Molecular Weight299.22 g/mol
Exact Mass298.00
IUPAC Name1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2OS/c15-12-7-6-10(9-13(12)16)14(17)5-1-3-11-4-2-8-18-11/h2,4,6-9H,1,3,5H2
InChIKeyZUJVBPHCGNIOIQ-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.22
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one
CID 116552251
1-(5-methoxy-3-pyridinyl)-4-thiophen-2-ylbutan-1-one
CID 105123969
1-(4-propan-2-yloxyphenyl)-4-thiophen-2-ylbutan-1-one
CID 105097435
1-(5-propan-2-yloxy-3-pyridinyl)-4-thiophen-2-ylbutan-1-one
CID 105124806
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one
CID 58074027
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
1-(4-chloro-1-propylpyrazol-5-yl)-4-thiophen-2-ylbutan-1-one
CID 105130983
1-(5-chloro-2-methoxyphenyl)-4-thiophen-2-ylbutan-1-one
CID 105094097
3,4-dichloro-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 18711929
1-(3,5-dichloro-2-pyridinyl)-3-thiophen-2-ylpropan-1-one
CID 79786683
3-oxo-6-thiophen-2-ylhexanenitrile
CID 28905616
1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one
CID 106464403

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one (CID 105076244) is 1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one?
The InChIKey is ZUJVBPHCGNIOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2OS/c15-12-7-6-10(9-13(12)16)14(17)5-1-3-11-4-2-8-18-11/h2,4,6-9H,1,3,5H2.
What are the key properties of 1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one?
1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one has a molecular weight of 299.22 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 105076244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).