1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone

C14H23NO2S — CID 65417516

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
SMILESCCn1c(C)cc(C(=O)CSC(C)CCO)c1C
InChIInChI=1S/C14H23NO2S/c1-5-15-10(2)8-13(12(15)4)14(17)9-18-11(3)6-7-16/h8,11,16H,5-7,9H2,1-4H3
InChIKeyRIUWMCWOZFTMMZ-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.81
Rot. Bonds7

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone (PubChem CID 65417516) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
PubChem CID65417516
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone
SMILESCCn1c(C)cc(C(=O)CSC(C)CCO)c1C
InChIInChI=1S/C14H23NO2S/c1-5-15-10(2)8-13(12(15)4)14(17)9-18-11(3)6-7-16/h8,11,16H,5-7,9H2,1-4H3
InChIKeyRIUWMCWOZFTMMZ-UHFFFAOYSA-N
XLogP2.81
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone (CID 65417516) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone is CCn1c(C)cc(C(=O)CSC(C)CCO)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone?
The InChIKey is RIUWMCWOZFTMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-5-15-10(2)8-13(12(15)4)14(17)9-18-11(3)6-7-16/h8,11,16H,5-7,9H2,1-4H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone has a molecular weight of 269.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-hydroxybutan-2-ylsulfanyl)ethanone is sourced from PubChem (CID 65417516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).