(2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone

C14H19NOS — CID 82553377

IUPAC(2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone
SMILESCCSc1ccc(C)cc1C(=O)C1CCCN1
InChIInChI=1S/C14H19NOS/c1-3-17-13-7-6-10(2)9-11(13)14(16)12-5-4-8-15-12/h6-7,9,12,15H,3-5,8H2,1-2H3
InChIKeyJPSNOLOOLRZOFF-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.04
Rot. Bonds4

About (2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone

(2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone (PubChem CID 82553377) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is (2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name(2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone
PubChem CID82553377
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name(2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone
SMILESCCSc1ccc(C)cc1C(=O)C1CCCN1
InChIInChI=1S/C14H19NOS/c1-3-17-13-7-6-10(2)9-11(13)14(16)12-5-4-8-15-12/h6-7,9,12,15H,3-5,8H2,1-2H3
InChIKeyJPSNOLOOLRZOFF-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethylsulfanyl-5-methylphenyl)-piperidin-4-ylmethanone
CID 82553379
(6-methylnaphthalen-2-yl)-pyrrolidin-2-ylmethanone
CID 116916835
azepan-2-yl-(2,4-dimethylphenyl)methanone
CID 116582486
(3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone
CID 175936464
(2-methoxy-3,5-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82290165
(4-ethoxy-2,3-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82552560
5-chloro-2-ethylsulfanyl-N-(2-methylpiperidin-3-yl)benzamide
CID 120575162
(4-methoxy-2,3-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82290167
[2-methyl-4-(2-methylpropoxy)phenyl]-pyrrolidin-2-ylmethanone
CID 82553649
(3,5-dimethylphenyl)-piperidin-2-ylmethanone
CID 82285234
(3,4-dimethylphenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 42076609
(4-methylphenyl) pyrrolidine-2-carboxylate
CID 82112769

Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone?
The IUPAC name of (2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone (CID 82553377) is (2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone.
What is the SMILES notation for (2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone?
The canonical SMILES for (2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone is CCSc1ccc(C)cc1C(=O)C1CCCN1.
What is the InChIKey of (2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone?
The InChIKey is JPSNOLOOLRZOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-3-17-13-7-6-10(2)9-11(13)14(16)12-5-4-8-15-12/h6-7,9,12,15H,3-5,8H2,1-2H3.
What are the key properties of (2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone?
(2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone has a molecular weight of 249.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 82553377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).