2-pyrrol-1-ylethanethiol

C6H9NS — CID 6429336

IUPAC2-pyrrol-1-ylethanethiol
SMILESSCCn1cccc1
InChIInChI=1S/C6H9NS/c8-6-5-7-3-1-2-4-7/h1-4,8H,5-6H2
InChIKeyLARJPSNKEASDID-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.42
Rot. Bonds2

About 2-pyrrol-1-ylethanethiol

2-pyrrol-1-ylethanethiol (PubChem CID 6429336) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 2-pyrrol-1-ylethanethiol.

Molecular Properties

Compound Name2-pyrrol-1-ylethanethiol
PubChem CID6429336
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name2-pyrrol-1-ylethanethiol
SMILESSCCn1cccc1
InChIInChI=1S/C6H9NS/c8-6-5-7-3-1-2-4-7/h1-4,8H,5-6H2
InChIKeyLARJPSNKEASDID-UHFFFAOYSA-N
XLogP1.42
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.42
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-pyrrol-1-ylethanethiol?
The IUPAC name of 2-pyrrol-1-ylethanethiol (CID 6429336) is 2-pyrrol-1-ylethanethiol.
What is the SMILES notation for 2-pyrrol-1-ylethanethiol?
The canonical SMILES for 2-pyrrol-1-ylethanethiol is SCCn1cccc1.
What is the InChIKey of 2-pyrrol-1-ylethanethiol?
The InChIKey is LARJPSNKEASDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c8-6-5-7-3-1-2-4-7/h1-4,8H,5-6H2.
What are the key properties of 2-pyrrol-1-ylethanethiol?
2-pyrrol-1-ylethanethiol has a molecular weight of 127.21 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-ylethanethiol is sourced from PubChem (CID 6429336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).