2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one

C20H28N2O2S — CID 22358088

IUPAC2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one
SMILESCOc1c(SCc2cccc(C(C)(C)C)c2)cnn(C(C)(C)C)c1=O
InChIInChI=1S/C20H28N2O2S/c1-19(2,3)15-10-8-9-14(11-15)13-25-16-12-21-22(20(4,5)6)18(23)17(16)24-7/h8-12H,13H2,1-7H3
InChIKeyNCGCULDLLOTUNG-UHFFFAOYSA-N
MW360.52 g/mol
LogP4.60
Rot. Bonds4

About 2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one

2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one (PubChem CID 22358088) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one
PubChem CID22358088
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one
SMILESCOc1c(SCc2cccc(C(C)(C)C)c2)cnn(C(C)(C)C)c1=O
InChIInChI=1S/C20H28N2O2S/c1-19(2,3)15-10-8-9-14(11-15)13-25-16-12-21-22(20(4,5)6)18(23)17(16)24-7/h8-12H,13H2,1-7H3
InChIKeyNCGCULDLLOTUNG-UHFFFAOYSA-N
XLogP4.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
CID 22358137
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CID 22358133
2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one
CID 22358176
2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one
CID 13469257
5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one
CID 56620181
2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 19807199
4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate
CID 140870631
1,3,9-trimethyl-8-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purine-2,6-dione
CID 7287653
2-(3-benzylsulfanylphenyl)-4,5-dimethoxypyridazin-3-one
CID 13370272
6-tert-butyl-2-[(3-methoxyphenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7328016
3-tert-butyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35975987
3-tert-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178858

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one (CID 22358088) is 2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one is COc1c(SCc2cccc(C(C)(C)C)c2)cnn(C(C)(C)C)c1=O.
What is the InChIKey of 2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one?
The InChIKey is NCGCULDLLOTUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-19(2,3)15-10-8-9-14(11-15)13-25-16-12-21-22(20(4,5)6)18(23)17(16)24-7/h8-12H,13H2,1-7H3.
What are the key properties of 2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one?
2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one has a molecular weight of 360.52 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one is sourced from PubChem (CID 22358088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).