1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one

C11H14Cl2OS — CID 130871355

IUPAC1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one
SMILESCC(C(=O)c1cc(Cl)sc1Cl)C(C)(C)C
InChIInChI=1S/C11H14Cl2OS/c1-6(11(2,3)4)9(14)7-5-8(12)15-10(7)13/h5-6H,1-4H3
InChIKeyCVMLOSZXSROGFT-UHFFFAOYSA-N
MW265.20 g/mol
LogP4.92
Rot. Bonds2

About 1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one

1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one (PubChem CID 130871355) has the molecular formula C11H14Cl2OS and a molecular weight of 265.20 g/mol. Its IUPAC name is 1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one
PubChem CID130871355
Molecular FormulaC11H14Cl2OS
Molecular Weight265.20 g/mol
Exact Mass264.01
IUPAC Name1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one
SMILESCC(C(=O)c1cc(Cl)sc1Cl)C(C)(C)C
InChIInChI=1S/C11H14Cl2OS/c1-6(11(2,3)4)9(14)7-5-8(12)15-10(7)13/h5-6H,1-4H3
InChIKeyCVMLOSZXSROGFT-UHFFFAOYSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dichlorothiophen-3-yl)-2,2-difluoroethanone
CID 103513606
1-(2,5-dichlorothiophen-3-yl)-2-ethylbutan-1-one
CID 43344748
2,5-dichloro-N-(3-methylbutan-2-yl)thiophene-3-carboxamide
CID 17409200
1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one
CID 62677830
2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 103628563
2,5-dichloro-N-(3-chlorobutyl)thiophene-3-carboxamide
CID 107966047
N-(2-amino-2-methylpropyl)-2,5-dichlorothiophene-3-carboxamide
CID 103807484
2,5-dichloro-N-(4-hydroxy-2-methylpentyl)thiophene-3-carboxamide
CID 111447072
2,5-dichloro-N-(1-chloro-4-methylpentan-3-yl)thiophene-3-carboxamide
CID 106354736
2-[bis(2-methylpropyl)amino]-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 63566808
N-(4-bromo-2-methylbutyl)-2,5-dichlorothiophene-3-carboxamide
CID 107966173
2,5-dichloro-N-(2-hydroxyethyl)-N-propan-2-ylthiophene-3-carboxamide
CID 107963424

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one?
The IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one (CID 130871355) is 1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one.
What is the SMILES notation for 1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one?
The canonical SMILES for 1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one is CC(C(=O)c1cc(Cl)sc1Cl)C(C)(C)C.
What is the InChIKey of 1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one?
The InChIKey is CVMLOSZXSROGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2OS/c1-6(11(2,3)4)9(14)7-5-8(12)15-10(7)13/h5-6H,1-4H3.
What are the key properties of 1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one?
1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one has a molecular weight of 265.20 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorothiophen-3-yl)-2,3,3-trimethylbutan-1-one is sourced from PubChem (CID 130871355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).