2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone

C14H15NOS — CID 4790548

IUPAC2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccccc1CSCC(=O)c1ccc[nH]1
InChIInChI=1S/C14H15NOS/c1-11-5-2-3-6-12(11)9-17-10-14(16)13-7-4-8-15-13/h2-8,15H,9-10H2,1H3
InChIKeyLMNUVPIYTAQDHH-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.44
Rot. Bonds5

About 2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone

2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 4790548) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone
PubChem CID4790548
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccccc1CSCC(=O)c1ccc[nH]1
InChIInChI=1S/C14H15NOS/c1-11-5-2-3-6-12(11)9-17-10-14(16)13-7-4-8-15-13/h2-8,15H,9-10H2,1H3
InChIKeyLMNUVPIYTAQDHH-UHFFFAOYSA-N
XLogP3.44
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone (CID 4790548) is 2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone is Cc1ccccc1CSCC(=O)c1ccc[nH]1.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is LMNUVPIYTAQDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-11-5-2-3-6-12(11)9-17-10-14(16)13-7-4-8-15-13/h2-8,15H,9-10H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone?
2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 245.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 4790548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).