2-(2-methanethioylpyrrol-1-yl)acetic acid

C7H7NO2S — CID 22168770

IUPAC2-(2-methanethioylpyrrol-1-yl)acetic acid
SMILESO=C(O)Cn1cccc1C=S
InChIInChI=1S/C7H7NO2S/c9-7(10)4-8-3-1-2-6(8)5-11/h1-3,5H,4H2,(H,9,10)
InChIKeyIZZYMYAPBSUWES-UHFFFAOYSA-N
MW169.21 g/mol
LogP0.92
Rot. Bonds3

About 2-(2-methanethioylpyrrol-1-yl)acetic acid

2-(2-methanethioylpyrrol-1-yl)acetic acid (PubChem CID 22168770) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 2-(2-methanethioylpyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methanethioylpyrrol-1-yl)acetic acid
PubChem CID22168770
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name2-(2-methanethioylpyrrol-1-yl)acetic acid
SMILESO=C(O)Cn1cccc1C=S
InChIInChI=1S/C7H7NO2S/c9-7(10)4-8-3-1-2-6(8)5-11/h1-3,5H,4H2,(H,9,10)
InChIKeyIZZYMYAPBSUWES-UHFFFAOYSA-N
XLogP0.92
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methanethioylpyrrol-1-yl)acetic acid?
The IUPAC name of 2-(2-methanethioylpyrrol-1-yl)acetic acid (CID 22168770) is 2-(2-methanethioylpyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(2-methanethioylpyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(2-methanethioylpyrrol-1-yl)acetic acid is O=C(O)Cn1cccc1C=S.
What is the InChIKey of 2-(2-methanethioylpyrrol-1-yl)acetic acid?
The InChIKey is IZZYMYAPBSUWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c9-7(10)4-8-3-1-2-6(8)5-11/h1-3,5H,4H2,(H,9,10).
What are the key properties of 2-(2-methanethioylpyrrol-1-yl)acetic acid?
2-(2-methanethioylpyrrol-1-yl)acetic acid has a molecular weight of 169.21 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methanethioylpyrrol-1-yl)acetic acid is sourced from PubChem (CID 22168770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).