2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C18H23NOS — CID 78907271

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C)cc(CSCC(=O)c2cc(C)n(C)c2C)c1
InChIInChI=1S/C18H23NOS/c1-12-6-13(2)8-16(7-12)10-21-11-18(20)17-9-14(3)19(5)15(17)4/h6-9H,10-11H2,1-5H3
InChIKeyNPIOSVZQMNWEIO-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.37
Rot. Bonds5

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 78907271) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID78907271
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C)cc(CSCC(=O)c2cc(C)n(C)c2C)c1
InChIInChI=1S/C18H23NOS/c1-12-6-13(2)8-16(7-12)10-21-11-18(20)17-9-14(3)19(5)15(17)4/h6-9H,10-11H2,1-5H3
InChIKeyNPIOSVZQMNWEIO-UHFFFAOYSA-N
XLogP4.37
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 78907271) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C)cc(CSCC(=O)c2cc(C)n(C)c2C)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is NPIOSVZQMNWEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-12-6-13(2)8-16(7-12)10-21-11-18(20)17-9-14(3)19(5)15(17)4/h6-9H,10-11H2,1-5H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 301.46 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 78907271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).