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

C7H11NS — CID 170267001

IUPAC1-(1-methylpyrrol-2-yl)ethanethiol
SMILESCC(S)c1cccn1C
InChIInChI=1S/C7H11NS/c1-6(9)7-4-3-5-8(7)2/h3-6,9H,1-2H3
InChIKeyRSDQUJQOORSWIJ-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.02
Rot. Bonds1

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

1-(1-methylpyrrol-2-yl)ethanethiol (PubChem CID 170267001) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 1-(1-methylpyrrol-2-yl)ethanethiol.

Molecular Properties

Compound Name1-(1-methylpyrrol-2-yl)ethanethiol
PubChem CID170267001
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name1-(1-methylpyrrol-2-yl)ethanethiol
SMILESCC(S)c1cccn1C
InChIInChI=1S/C7H11NS/c1-6(9)7-4-3-5-8(7)2/h3-6,9H,1-2H3
InChIKeyRSDQUJQOORSWIJ-UHFFFAOYSA-N
XLogP2.02
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.02
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 1-(1-methylpyrrol-2-yl)ethanethiol?
The IUPAC name of 1-(1-methylpyrrol-2-yl)ethanethiol (CID 170267001) is 1-(1-methylpyrrol-2-yl)ethanethiol.
What is the SMILES notation for 1-(1-methylpyrrol-2-yl)ethanethiol?
The canonical SMILES for 1-(1-methylpyrrol-2-yl)ethanethiol is CC(S)c1cccn1C.
What is the InChIKey of 1-(1-methylpyrrol-2-yl)ethanethiol?
The InChIKey is RSDQUJQOORSWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-6(9)7-4-3-5-8(7)2/h3-6,9H,1-2H3.
What are the key properties of 1-(1-methylpyrrol-2-yl)ethanethiol?
1-(1-methylpyrrol-2-yl)ethanethiol has a molecular weight of 141.24 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-2-yl)ethanethiol is sourced from PubChem (CID 170267001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).