6-chloro-2-(sulfanylmethyl)pyridazin-3-one

C5H5ClN2OS — CID 21116520

IUPAC6-chloro-2-(sulfanylmethyl)pyridazin-3-one
SMILESO=c1ccc(Cl)nn1CS
InChIInChI=1S/C5H5ClN2OS/c6-4-1-2-5(9)8(3-10)7-4/h1-2,10H,3H2
InChIKeyKTDZYEIHDGKVRV-UHFFFAOYSA-N
MW176.63 g/mol
LogP0.78
Rot. Bonds1

About 6-chloro-2-(sulfanylmethyl)pyridazin-3-one

6-chloro-2-(sulfanylmethyl)pyridazin-3-one (PubChem CID 21116520) has the molecular formula C5H5ClN2OS and a molecular weight of 176.63 g/mol. Its IUPAC name is 6-chloro-2-(sulfanylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-chloro-2-(sulfanylmethyl)pyridazin-3-one
PubChem CID21116520
Molecular FormulaC5H5ClN2OS
Molecular Weight176.63 g/mol
Exact Mass175.98
IUPAC Name6-chloro-2-(sulfanylmethyl)pyridazin-3-one
SMILESO=c1ccc(Cl)nn1CS
InChIInChI=1S/C5H5ClN2OS/c6-4-1-2-5(9)8(3-10)7-4/h1-2,10H,3H2
InChIKeyKTDZYEIHDGKVRV-UHFFFAOYSA-N
XLogP0.78
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.63
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(fluoromethyl)pyridazin-3-one
CID 69307412
6-chloro-2-(methylsulfanylmethyl)pyridazin-3-one
CID 149379155
2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-6-methylpyridazin-3-one
CID 80664851
2-[(2-chloro-4-pyridinyl)methyl]-6-methylpyridazin-3-one
CID 62923727
dimethoxy-sulfanylidene-sulfido-λ5-phosphane;6-phenyl-2-(sulfanylmethyl)pyridazin-3-one
CID 21151593
2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]pyridazin-3-one
CID 80664594
6-chloro-2-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 166358142
6-chloro-2-ethyl-5-methylpyridazin-3-one
CID 165172488
2-[(4-chlorophenyl)methyl]-6-(4-methoxy-2-phosphanylphenyl)pyridazin-3-one
CID 170317514
6-amino-2-[(3-chlorophenyl)methyl]pyridazin-3-one
CID 116788203
6-chloro-2-[4-oxo-4-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butyl]pyridazin-3-one
CID 59940988
4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid
CID 53211818

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(sulfanylmethyl)pyridazin-3-one?
The IUPAC name of 6-chloro-2-(sulfanylmethyl)pyridazin-3-one (CID 21116520) is 6-chloro-2-(sulfanylmethyl)pyridazin-3-one.
What is the SMILES notation for 6-chloro-2-(sulfanylmethyl)pyridazin-3-one?
The canonical SMILES for 6-chloro-2-(sulfanylmethyl)pyridazin-3-one is O=c1ccc(Cl)nn1CS.
What is the InChIKey of 6-chloro-2-(sulfanylmethyl)pyridazin-3-one?
The InChIKey is KTDZYEIHDGKVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2OS/c6-4-1-2-5(9)8(3-10)7-4/h1-2,10H,3H2.
What are the key properties of 6-chloro-2-(sulfanylmethyl)pyridazin-3-one?
6-chloro-2-(sulfanylmethyl)pyridazin-3-one has a molecular weight of 176.63 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(sulfanylmethyl)pyridazin-3-one is sourced from PubChem (CID 21116520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).