2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone

C14H15NOS — CID 2427005

IUPAC2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccc(C)c(SCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C14H15NOS/c1-10-5-6-11(2)14(8-10)17-9-13(16)12-4-3-7-15-12/h3-8,15H,9H2,1-2H3
InChIKeyMFXVAXCCTLFMEI-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.61
Rot. Bonds4

About 2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone

2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 2427005) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
PubChem CID2427005
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
SMILESCc1ccc(C)c(SCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C14H15NOS/c1-10-5-6-11(2)14(8-10)17-9-13(16)12-4-3-7-15-12/h3-8,15H,9H2,1-2H3
InChIKeyMFXVAXCCTLFMEI-UHFFFAOYSA-N
XLogP3.61
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Phenyl(1H-pyrrol-2-YL)methanone
CID 24370
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2-(4-methylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone
CID 2573509
(2e)-3-Phenyl-1-(1h-pyrrol-2-yl)-2-propen-1-one
CID 6283112
(E)-3-(2-fluorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 137646440
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CID 353313
(E)-3-(3-fluorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 7185492
6-methyl-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 8004238
5,6-bis(phenylsulfanyl)-1H-indole-4,7-dione
CID 16077515
5-(m-tolylsulfanyl)-6-(p-tolylsulfanyl)-1H-indole-4,7-dione
CID 16077519
5,6-bis[(3,4-dimethylphenyl)sulfanyl]-1H-indole-4,7-dione
CID 16077520
5,6-bis[(3-methylphenyl)sulfanyl]-1H-indole-4,7-dione
CID 44430345

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone (CID 2427005) is 2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone is Cc1ccc(C)c(SCC(=O)c2ccc[nH]2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is MFXVAXCCTLFMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-10-5-6-11(2)14(8-10)17-9-13(16)12-4-3-7-15-12/h3-8,15H,9H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone?
2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 245.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 2427005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).