S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate

C16H19NOS — CID 54260864

IUPACS-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate
SMILESCCSC(=O)Cc1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C16H19NOS/c1-4-19-16(18)11-14-7-9-15(10-8-14)17-12(2)5-6-13(17)3/h5-10H,4,11H2,1-3H3
InChIKeyRDKGJUHGCQEKRB-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.92
Rot. Bonds4

About S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate

S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate (PubChem CID 54260864) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate.

Molecular Properties

Compound NameS-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate
PubChem CID54260864
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC NameS-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate
SMILESCCSC(=O)Cc1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C16H19NOS/c1-4-19-16(18)11-14-7-9-15(10-8-14)17-12(2)5-6-13(17)3/h5-10H,4,11H2,1-3H3
InChIKeyRDKGJUHGCQEKRB-UHFFFAOYSA-N
XLogP3.92
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one
CID 146002630
ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate
CID 19905466
2-[4-(2,6-dimethyl-4-oxo-1-pyridinyl)phenyl]acetic acid
CID 79023796
3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid
CID 82514060
bis[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone
CID 146425021
4-(2,5-dimethylpyrrol-1-yl)-N,N-diethylbenzamide
CID 78777192
N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethylidene]hydroxylamine
CID 173128158
3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N,N-dimethylpropan-1-amine
CID 170865824
4-[[4-(2,5-dimethylpyrrol-1-yl)phenyl]methyl]pyridine
CID 804638
tert-butyl N-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]carbamate
CID 72722591
(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275062
1-(4-ethylphenyl)-2-methyl-5-phenylpyrrole
CID 4763677

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate?
The IUPAC name of S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate (CID 54260864) is S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate.
What is the SMILES notation for S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate?
The canonical SMILES for S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate is CCSC(=O)Cc1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate?
The InChIKey is RDKGJUHGCQEKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-4-19-16(18)11-14-7-9-15(10-8-14)17-12(2)5-6-13(17)3/h5-10H,4,11H2,1-3H3.
What are the key properties of S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate?
S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate has a molecular weight of 273.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]ethanethioate is sourced from PubChem (CID 54260864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).