2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone

C12H15ClO2S — CID 80684970

IUPAC2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone
SMILESCC1(C(=O)Cc2ccc(Cl)s2)CCCCO1
InChIInChI=1S/C12H15ClO2S/c1-12(6-2-3-7-15-12)10(14)8-9-4-5-11(13)16-9/h4-5H,2-3,6-8H2,1H3
InChIKeyDADAQPVKELXBIE-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.47
Rot. Bonds3

About 2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone

2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone (PubChem CID 80684970) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone
PubChem CID80684970
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone
SMILESCC1(C(=O)Cc2ccc(Cl)s2)CCCCO1
InChIInChI=1S/C12H15ClO2S/c1-12(6-2-3-7-15-12)10(14)8-9-4-5-11(13)16-9/h4-5H,2-3,6-8H2,1H3
InChIKeyDADAQPVKELXBIE-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone (CID 80684970) is 2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone is CC1(C(=O)Cc2ccc(Cl)s2)CCCCO1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone?
The InChIKey is DADAQPVKELXBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-12(6-2-3-7-15-12)10(14)8-9-4-5-11(13)16-9/h4-5H,2-3,6-8H2,1H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone?
2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone has a molecular weight of 258.77 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-1-(2-methyloxan-2-yl)ethanone is sourced from PubChem (CID 80684970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).