2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol

C9H15NS — CID 3073859

IUPAC2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol
SMILESCCc1ccc(C)n1CCS
InChIInChI=1S/C9H15NS/c1-3-9-5-4-8(2)10(9)6-7-11/h4-5,11H,3,6-7H2,1-2H3
InChIKeyCENVXGXTLISIBT-UHFFFAOYSA-N
MW169.29 g/mol
LogP2.29
Rot. Bonds3

About 2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol

2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol (PubChem CID 3073859) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol
PubChem CID3073859
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol
SMILESCCc1ccc(C)n1CCS
InChIInChI=1S/C9H15NS/c1-3-9-5-4-8(2)10(9)6-7-11/h4-5,11H,3,6-7H2,1-2H3
InChIKeyCENVXGXTLISIBT-UHFFFAOYSA-N
XLogP2.29
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.29
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-ethyl-5-methylpyrrol-1-yl)ethanethiol?
The IUPAC name of 2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol (CID 3073859) is 2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol.
What is the SMILES notation for 2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol?
The canonical SMILES for 2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol is CCc1ccc(C)n1CCS.
What is the InChIKey of 2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol?
The InChIKey is CENVXGXTLISIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-3-9-5-4-8(2)10(9)6-7-11/h4-5,11H,3,6-7H2,1-2H3.
What are the key properties of 2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol?
2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol has a molecular weight of 169.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5-methylpyrrol-1-yl)ethanethiol is sourced from PubChem (CID 3073859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).