(2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone

C15H17NOS — CID 79215369

IUPAC(2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone
SMILESCSc1ccccc1C(=O)c1[nH]c(C)c(C)c1C
InChIInChI=1S/C15H17NOS/c1-9-10(2)14(16-11(9)3)15(17)12-7-5-6-8-13(12)18-4/h5-8,16H,1-4H3
InChIKeyPZRFIQBEPYBJDL-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.89
Rot. Bonds3

About (2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone

(2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone (PubChem CID 79215369) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone
PubChem CID79215369
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name(2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone
SMILESCSc1ccccc1C(=O)c1[nH]c(C)c(C)c1C
InChIInChI=1S/C15H17NOS/c1-9-10(2)14(16-11(9)3)15(17)12-7-5-6-8-13(12)18-4/h5-8,16H,1-4H3
InChIKeyPZRFIQBEPYBJDL-UHFFFAOYSA-N
XLogP3.89
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methylsulfanylphenyl)-(5-methylthiophen-2-yl)methanone
CID 79215169
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
CID 23586491
2-methylsulfanylbenzoate
CID 6932478
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8849897
(3-bromo-5-methylthiophen-2-yl)-(2-methylsulfanylphenyl)methanone
CID 79214857
2-methyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 19361702
1H-indol-3-yl-(2-methylsulfanylphenyl)methanone
CID 79214624
(2-bromo-5-fluorophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone
CID 63927883
(5-bromo-2-fluorophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone
CID 63927688
cyclopenta-1,3-dien-1-yl-(2-methylsulfanylphenyl)methanone
CID 102043267
(2-methylsulfanylphenyl)-(2-propan-2-yloxyphenyl)methanone
CID 115788569

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone?
The IUPAC name of (2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone (CID 79215369) is (2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone is CSc1ccccc1C(=O)c1[nH]c(C)c(C)c1C.
What is the InChIKey of (2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone?
The InChIKey is PZRFIQBEPYBJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c1-9-10(2)14(16-11(9)3)15(17)12-7-5-6-8-13(12)18-4/h5-8,16H,1-4H3.
What are the key properties of (2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone?
(2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone has a molecular weight of 259.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 79215369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).