1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone

C12H16Cl2O3S — CID 106666271

IUPAC1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone
SMILESCOC(C)(C)CCOCC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H16Cl2O3S/c1-12(2,16-3)4-5-17-7-9(15)8-6-10(13)18-11(8)14/h6H,4-5,7H2,1-3H3
InChIKeyZCXYKVNDSZWYPB-UHFFFAOYSA-N
MW311.23 g/mol
LogP4.07
Rot. Bonds7

About 1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone

1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone (PubChem CID 106666271) has the molecular formula C12H16Cl2O3S and a molecular weight of 311.23 g/mol. Its IUPAC name is 1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone
PubChem CID106666271
Molecular FormulaC12H16Cl2O3S
Molecular Weight311.23 g/mol
Exact Mass310.02
IUPAC Name1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone
SMILESCOC(C)(C)CCOCC(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H16Cl2O3S/c1-12(2,16-3)4-5-17-7-9(15)8-6-10(13)18-11(8)14/h6H,4-5,7H2,1-3H3
InChIKeyZCXYKVNDSZWYPB-UHFFFAOYSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone?
The IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone (CID 106666271) is 1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone.
What is the SMILES notation for 1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone?
The canonical SMILES for 1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone is COC(C)(C)CCOCC(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone?
The InChIKey is ZCXYKVNDSZWYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O3S/c1-12(2,16-3)4-5-17-7-9(15)8-6-10(13)18-11(8)14/h6H,4-5,7H2,1-3H3.
What are the key properties of 1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone?
1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone has a molecular weight of 311.23 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorothiophen-3-yl)-2-(3-methoxy-3-methylbutoxy)ethanone is sourced from PubChem (CID 106666271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).