1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one

C12H17ClOS — CID 80529884

IUPAC1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)c1sccc1Cl)C(C)(C)C
InChIInChI=1S/C12H17ClOS/c1-8(12(2,3)4)7-10(14)11-9(13)5-6-15-11/h5-6,8H,7H2,1-4H3
InChIKeyKEBJZCCUKACYDE-UHFFFAOYSA-N
MW244.79 g/mol
LogP4.66
Rot. Bonds3

About 1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one

1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one (PubChem CID 80529884) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one
PubChem CID80529884
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)c1sccc1Cl)C(C)(C)C
InChIInChI=1S/C12H17ClOS/c1-8(12(2,3)4)7-10(14)11-9(13)5-6-15-11/h5-6,8H,7H2,1-4H3
InChIKeyKEBJZCCUKACYDE-UHFFFAOYSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one (CID 80529884) is 1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one is CC(CC(=O)c1sccc1Cl)C(C)(C)C.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one?
The InChIKey is KEBJZCCUKACYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-8(12(2,3)4)7-10(14)11-9(13)5-6-15-11/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one?
1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one has a molecular weight of 244.79 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 80529884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).