ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid

C8H11NO2S — CID 91103055

IUPACethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCC.O=C(O)c1ccc[nH]c1=S
InChIInChI=1S/C6H5NO2S.C2H6/c8-6(9)4-2-1-3-7-5(4)10;1-2/h1-3H,(H,7,10)(H,8,9);1-2H3
InChIKeyYVAJCAWRCSUTTH-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.47
Rot. Bonds1

About ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid

ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid (PubChem CID 91103055) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid
PubChem CID91103055
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Nameethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESCC.O=C(O)c1ccc[nH]c1=S
InChIInChI=1S/C6H5NO2S.C2H6/c8-6(9)4-2-1-3-7-5(4)10;1-2/h1-3H,(H,7,10)(H,8,9);1-2H3
InChIKeyYVAJCAWRCSUTTH-UHFFFAOYSA-N
XLogP2.47
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-sulfanylidene-1H-pyridine-3-carbonyl iodide
CID 129273126
1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one
CID 77228632
silver 2-sulfanylidene-1H-pyridine-3-carboxylate
CID 3006066
2-(2-aminoethyldisulfanyl)pyridine-3-carboxylic acid;2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 158884321
N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 110886952
N-[2-(dimethylamino)ethyl]-N-ethyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 88537773
N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111334735
N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 52561835
pentyl 2-sulfanylidene-1H-pyridine-3-carboxylate
CID 67377626
N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25475198
N-(2-aminoethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 130634637
N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 96567887

Frequently Asked Questions

What is the IUPAC name of ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The IUPAC name of ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid (CID 91103055) is ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The canonical SMILES for ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid is CC.O=C(O)c1ccc[nH]c1=S.
What is the InChIKey of ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The InChIKey is YVAJCAWRCSUTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S.C2H6/c8-6(9)4-2-1-3-7-5(4)10;1-2/h1-3H,(H,7,10)(H,8,9);1-2H3.
What are the key properties of ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid?
ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid has a molecular weight of 185.25 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 91103055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).