1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol

C10H14N2S — CID 138592651

IUPAC1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol
SMILESCC(S)C1=CC2N=CC=CC2N1C
InChIInChI=1S/C10H14N2S/c1-7(13)10-6-8-9(12(10)2)4-3-5-11-8/h3-9,13H,1-2H3
InChIKeyIXHOXNWVIRFXSU-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.51
Rot. Bonds1

About 1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol

1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol (PubChem CID 138592651) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol.

Molecular Properties

Compound Name1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol
PubChem CID138592651
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol
SMILESCC(S)C1=CC2N=CC=CC2N1C
InChIInChI=1S/C10H14N2S/c1-7(13)10-6-8-9(12(10)2)4-3-5-11-8/h3-9,13H,1-2H3
InChIKeyIXHOXNWVIRFXSU-UHFFFAOYSA-N
XLogP1.51
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol?
The IUPAC name of 1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol (CID 138592651) is 1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol.
What is the SMILES notation for 1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol?
The canonical SMILES for 1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol is CC(S)C1=CC2N=CC=CC2N1C.
What is the InChIKey of 1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol?
The InChIKey is IXHOXNWVIRFXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-7(13)10-6-8-9(12(10)2)4-3-5-11-8/h3-9,13H,1-2H3.
What are the key properties of 1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol?
1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol has a molecular weight of 194.30 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3a,7a-dihydropyrrolo[3,2-b]pyridin-2-yl)ethanethiol is sourced from PubChem (CID 138592651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).