2-(2,5-dimethylpyrrol-1-yl)ethanethiol

C8H13NS — CID 3073864

IUPAC2-(2,5-dimethylpyrrol-1-yl)ethanethiol
SMILESCc1ccc(C)n1CCS
InChIInChI=1S/C8H13NS/c1-7-3-4-8(2)9(7)5-6-10/h3-4,10H,5-6H2,1-2H3
InChIKeyCBMNWFJMFNLKQN-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.03
Rot. Bonds2

About 2-(2,5-dimethylpyrrol-1-yl)ethanethiol

2-(2,5-dimethylpyrrol-1-yl)ethanethiol (PubChem CID 3073864) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)ethanethiol
PubChem CID3073864
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)ethanethiol
SMILESCc1ccc(C)n1CCS
InChIInChI=1S/C8H13NS/c1-7-3-4-8(2)9(7)5-6-10/h3-4,10H,5-6H2,1-2H3
InChIKeyCBMNWFJMFNLKQN-UHFFFAOYSA-N
XLogP2.03
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)ethanethiol?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)ethanethiol (CID 3073864) is 2-(2,5-dimethylpyrrol-1-yl)ethanethiol.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)ethanethiol?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)ethanethiol is Cc1ccc(C)n1CCS.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)ethanethiol?
The InChIKey is CBMNWFJMFNLKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-7-3-4-8(2)9(7)5-6-10/h3-4,10H,5-6H2,1-2H3.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)ethanethiol?
2-(2,5-dimethylpyrrol-1-yl)ethanethiol has a molecular weight of 155.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)ethanethiol is sourced from PubChem (CID 3073864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).