1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone

C8H11NOS — CID 12858695

IUPAC1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone
SMILESCSc1[nH]cc(C)c1C(C)=O
InChIInChI=1S/C8H11NOS/c1-5-4-9-8(11-3)7(5)6(2)10/h4,9H,1-3H3
InChIKeyBQJIBYZYZPGPII-UHFFFAOYSA-N
MW169.25 g/mol
LogP2.25
Rot. Bonds2

About 1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone

1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone (PubChem CID 12858695) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone
PubChem CID12858695
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone
SMILESCSc1[nH]cc(C)c1C(C)=O
InChIInChI=1S/C8H11NOS/c1-5-4-9-8(11-3)7(5)6(2)10/h4,9H,1-3H3
InChIKeyBQJIBYZYZPGPII-UHFFFAOYSA-N
XLogP2.25
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone (CID 12858695) is 1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone is CSc1[nH]cc(C)c1C(C)=O.
What is the InChIKey of 1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is BQJIBYZYZPGPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-5-4-9-8(11-3)7(5)6(2)10/h4,9H,1-3H3.
What are the key properties of 1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone?
1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 169.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-methylsulfanyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 12858695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).