5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid

C6H4ClNO2S — CID 145411084

IUPAC5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)c[nH]c1=S
InChIInChI=1S/C6H4ClNO2S/c7-3-1-4(6(9)10)5(11)8-2-3/h1-2H,(H,8,11)(H,9,10)
InChIKeyVOWFXODHBKMMSU-UHFFFAOYSA-N
MW189.62 g/mol
LogP2.10
Rot. Bonds1

About 5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid

5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid (PubChem CID 145411084) has the molecular formula C6H4ClNO2S and a molecular weight of 189.62 g/mol. Its IUPAC name is 5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid
PubChem CID145411084
Molecular FormulaC6H4ClNO2S
Molecular Weight189.62 g/mol
Exact Mass188.97
IUPAC Name5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)c[nH]c1=S
InChIInChI=1S/C6H4ClNO2S/c7-3-1-4(6(9)10)5(11)8-2-3/h1-2H,(H,8,11)(H,9,10)
InChIKeyVOWFXODHBKMMSU-UHFFFAOYSA-N
XLogP2.10
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.62
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1H-pyrrole-2-carboxylic acid
CID 7130842
3,5-dichloro-1H-pyridine-2-thione
CID 16779744
5-chloro-2-oxo-1H-pyridine-3-carbonyl chloride
CID 45081691
4-(3,5-dichlorophenyl)-1H-pyrrole-3-carboxylic acid
CID 60789782
6-(4-chlorophenyl)-5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 94288954
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492
2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4,5-difluorobenzoic acid
CID 62867657
5-chloro-2-fluoro-3-methylbenzoic acid
CID 79002360
ethane;2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 91103055
2,3,5-trichloro-4-hydroxybenzoic acid
CID 23600077
4-chloro-1H-pyrrole-3-carboxylic acid
CID 82417743
5-chloro-2-methylpyridin-1-ium-3-carboxylic acid chloride
CID 91927853

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid (CID 145411084) is 5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid is O=C(O)c1cc(Cl)c[nH]c1=S.
What is the InChIKey of 5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
The InChIKey is VOWFXODHBKMMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO2S/c7-3-1-4(6(9)10)5(11)8-2-3/h1-2H,(H,8,11)(H,9,10).
What are the key properties of 5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid?
5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid has a molecular weight of 189.62 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 145411084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).