2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone

C13H13NOS — CID 2573509

IUPAC2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccc(SCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C13H13NOS/c1-10-4-6-11(7-5-10)16-9-13(15)12-3-2-8-14-12/h2-8,14H,9H2,1H3
InChIKeyRMDSSTMCYBMSMA-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.30
Rot. Bonds4

About 2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone

2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 2573509) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
PubChem CID2573509
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccc(SCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C13H13NOS/c1-10-4-6-11(7-5-10)16-9-13(15)12-3-2-8-14-12/h2-8,14H,9H2,1H3
InChIKeyRMDSSTMCYBMSMA-UHFFFAOYSA-N
XLogP3.30
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone (CID 2573509) is 2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone is Cc1ccc(SCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is RMDSSTMCYBMSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-10-4-6-11(7-5-10)16-9-13(15)12-3-2-8-14-12/h2-8,14H,9H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 231.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 2573509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).