2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone

C13H17ClO3S — CID 116748987

IUPAC2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone
SMILESCCOC1(C(=O)Cc2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C13H17ClO3S/c1-2-17-13(5-7-16-8-6-13)11(15)9-10-3-4-12(14)18-10/h3-4H,2,5-9H2,1H3
InChIKeyKVQHTWRLHWBUBZ-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.10
Rot. Bonds5

About 2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone

2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone (PubChem CID 116748987) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone
PubChem CID116748987
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone
SMILESCCOC1(C(=O)Cc2ccc(Cl)s2)CCOCC1
InChIInChI=1S/C13H17ClO3S/c1-2-17-13(5-7-16-8-6-13)11(15)9-10-3-4-12(14)18-10/h3-4H,2,5-9H2,1H3
InChIKeyKVQHTWRLHWBUBZ-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chlorothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone
CID 116707079
1-(1-ethoxy-4,4-dimethylcyclohexyl)-2-(5-ethylthiophen-2-yl)ethanone
CID 116750094
2-(5-bromothiophen-2-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
CID 116749384
2-(5-chlorothiophen-2-yl)-1-(1-methylcyclohexyl)ethanone
CID 106829545
1-[1-(aminomethyl)cyclobutyl]-2-(5-chlorothiophen-2-yl)ethanone
CID 116600380
2-(5-chlorothiophen-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749729
(5-chlorothiophen-2-yl)-(1-ethoxy-4-methylcyclohexyl)methanone
CID 116749362
2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone
CID 116748785
1-(5-chlorothiophen-2-yl)-3-(3-ethoxycyclobutyl)propan-2-one
CID 103167780
4-ethoxyoxane-4-carboxylic acid
CID 78969464
[(5-chlorothiophen-2-yl)-(4-ethoxyoxan-4-yl)methyl]hydrazine
CID 105276892
(3-chloro-4-methylphenyl)-(4-ethoxyoxan-4-yl)methanone
CID 107559961

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone (CID 116748987) is 2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone is CCOC1(C(=O)Cc2ccc(Cl)s2)CCOCC1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone?
The InChIKey is KVQHTWRLHWBUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-2-17-13(5-7-16-8-6-13)11(15)9-10-3-4-12(14)18-10/h3-4H,2,5-9H2,1H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone?
2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone has a molecular weight of 288.80 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone is sourced from PubChem (CID 116748987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).