2-(1H-pyrrol-3-ylmethylamino)ethanethiol

C7H12N2S — CID 115223957

IUPAC2-(1H-pyrrol-3-ylmethylamino)ethanethiol
SMILESSCCNCc1cc[nH]c1
InChIInChI=1S/C7H12N2S/c10-4-3-9-6-7-1-2-8-5-7/h1-2,5,8-10H,3-4,6H2
InChIKeyRUOVYLZQXAAGEZ-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.03
Rot. Bonds4

About 2-(1H-pyrrol-3-ylmethylamino)ethanethiol

2-(1H-pyrrol-3-ylmethylamino)ethanethiol (PubChem CID 115223957) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-(1H-pyrrol-3-ylmethylamino)ethanethiol.

Molecular Properties

Compound Name2-(1H-pyrrol-3-ylmethylamino)ethanethiol
PubChem CID115223957
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name2-(1H-pyrrol-3-ylmethylamino)ethanethiol
SMILESSCCNCc1cc[nH]c1
InChIInChI=1S/C7H12N2S/c10-4-3-9-6-7-1-2-8-5-7/h1-2,5,8-10H,3-4,6H2
InChIKeyRUOVYLZQXAAGEZ-UHFFFAOYSA-N
XLogP1.03
TPSA27.82 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-3-ylmethylamino)ethanethiol?
The IUPAC name of 2-(1H-pyrrol-3-ylmethylamino)ethanethiol (CID 115223957) is 2-(1H-pyrrol-3-ylmethylamino)ethanethiol.
What is the SMILES notation for 2-(1H-pyrrol-3-ylmethylamino)ethanethiol?
The canonical SMILES for 2-(1H-pyrrol-3-ylmethylamino)ethanethiol is SCCNCc1cc[nH]c1.
What is the InChIKey of 2-(1H-pyrrol-3-ylmethylamino)ethanethiol?
The InChIKey is RUOVYLZQXAAGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c10-4-3-9-6-7-1-2-8-5-7/h1-2,5,8-10H,3-4,6H2.
What are the key properties of 2-(1H-pyrrol-3-ylmethylamino)ethanethiol?
2-(1H-pyrrol-3-ylmethylamino)ethanethiol has a molecular weight of 156.25 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-3-ylmethylamino)ethanethiol is sourced from PubChem (CID 115223957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).