acetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone

C15H15ClN2O3S — CID 143415038

IUPACacetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone
SMILESCC=O.COc1ccccc1C(=O)c1nnc(Cl)cc1SC
InChIInChI=1S/C13H11ClN2O2S.C2H4O/c1-18-9-6-4-3-5-8(9)13(17)12-10(19-2)7-11(14)15-16-12;1-2-3/h3-7H,1-2H3;2H,1H3
InChIKeyHEMACOQHXFIYSV-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.30
Rot. Bonds4

About acetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone

acetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone (PubChem CID 143415038) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is acetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Nameacetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone
PubChem CID143415038
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Nameacetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone
SMILESCC=O.COc1ccccc1C(=O)c1nnc(Cl)cc1SC
InChIInChI=1S/C13H11ClN2O2S.C2H4O/c1-18-9-6-4-3-5-8(9)13(17)12-10(19-2)7-11(14)15-16-12;1-2-3/h3-7H,1-2H3;2H,1H3
InChIKeyHEMACOQHXFIYSV-UHFFFAOYSA-N
XLogP3.30
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone;[6-(2,4-difluorophenoxy)-4-methylsulfanylpyridazin-3-yl]-(2-methoxyphenyl)methanone
CID 87610110
(2-chloro-4-fluorophenyl)-(2-methoxyphenyl)methanone
CID 62946338
(4-chloro-2,5-difluorophenyl)-(2-methoxyphenyl)methanone
CID 114962814
(4-chloro-3-methoxyphenyl)-(2-methylsulfanylphenyl)methanone
CID 115781785
(2,3-dichloro-4-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 14012570
2-methoxybenzoyl iodide
CID 139677083
(2-methoxyphenyl)-(2,4,6-trifluorophenyl)methanone
CID 43338564
(2-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685541
2-methoxy-4-(2-methoxybenzoyl)benzaldehyde
CID 10825897
(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)-(2-methoxyphenyl)methanone
CID 66499320
2-(2-methoxyphenyl)prop-2-enamide
CID 67011938
(2-hydroxy-3-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 67681144

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone?
The IUPAC name of acetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone (CID 143415038) is acetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone.
What is the SMILES notation for acetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone?
The canonical SMILES for acetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone is CC=O.COc1ccccc1C(=O)c1nnc(Cl)cc1SC.
What is the InChIKey of acetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone?
The InChIKey is HEMACOQHXFIYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S.C2H4O/c1-18-9-6-4-3-5-8(9)13(17)12-10(19-2)7-11(14)15-16-12;1-2-3/h3-7H,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone?
acetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone has a molecular weight of 338.82 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(6-chloro-4-methylsulfanylpyridazin-3-yl)-(2-methoxyphenyl)methanone is sourced from PubChem (CID 143415038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).