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

C10H12Cl2OS — CID 62677830

IUPAC1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C10H12Cl2OS/c1-4-10(2,3)8(13)6-5-7(11)14-9(6)12/h5H,4H2,1-3H3
InChIKeyRSWJZSCUDBMBDK-UHFFFAOYSA-N
MW251.18 g/mol
LogP4.67
Rot. Bonds3

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

1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one (PubChem CID 62677830) has the molecular formula C10H12Cl2OS and a molecular weight of 251.18 g/mol. Its IUPAC name is 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one
PubChem CID62677830
Molecular FormulaC10H12Cl2OS
Molecular Weight251.18 g/mol
Exact Mass250.00
IUPAC Name1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C10H12Cl2OS/c1-4-10(2,3)8(13)6-5-7(11)14-9(6)12/h5H,4H2,1-3H3
InChIKeyRSWJZSCUDBMBDK-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one (CID 62677830) is 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one?
The InChIKey is RSWJZSCUDBMBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2OS/c1-4-10(2,3)8(13)6-5-7(11)14-9(6)12/h5H,4H2,1-3H3.
What are the key properties of 1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one?
1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one has a molecular weight of 251.18 g/mol, XLogP of 4.67, 3 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)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 62677830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).