5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine

C12H11ClN2S2 — CID 121000621

IUPAC5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine
SMILESCSc1nncc(SCc2ccccc2)c1Cl
InChIInChI=1S/C12H11ClN2S2/c1-16-12-11(13)10(7-14-15-12)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyCIGIHGTWUFQCER-UHFFFAOYSA-N
MW282.82 g/mol
LogP4.14
Rot. Bonds4

About 5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine

5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine (PubChem CID 121000621) has the molecular formula C12H11ClN2S2 and a molecular weight of 282.82 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine.

Molecular Properties

Compound Name5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine
PubChem CID121000621
Molecular FormulaC12H11ClN2S2
Molecular Weight282.82 g/mol
Exact Mass282.01
IUPAC Name5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine
SMILESCSc1nncc(SCc2ccccc2)c1Cl
InChIInChI=1S/C12H11ClN2S2/c1-16-12-11(13)10(7-14-15-12)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyCIGIHGTWUFQCER-UHFFFAOYSA-N
XLogP4.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzylsulfanyl-6-chloro-2-fluoropyridine
CID 171096510
1-benzylsulfanyl-2-chloro-3-methylbenzene
CID 138676807
5-benzylsulfanyl-2-chloro-4-fluoropyridine
CID 171096656
6-benzylsulfanyl-5-methyl-1,2,4-triazine
CID 13433503
1-benzylsulfanyl-2,3-dichloro-4-methoxybenzene
CID 13290193
1-benzylsulfanyl-4-methylsulfanylbenzene
CID 13058449
4-benzylsulfanyl-2-chloro-5-fluoropyrimidine
CID 79075704
2-benzylsulfanyl-5-chloro-1H-imidazole
CID 141002774
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
2-(2-benzylsulfanylphenyl)-1,3,4-oxadiazole
CID 117061254
2-benzylsulfanyl-6-chloro-3-methylpyridine
CID 139389202
4-benzylsulfanyl-6-chloro-2,5-dimethylpyrimidine
CID 63731221

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine?
The IUPAC name of 5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine (CID 121000621) is 5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine.
What is the SMILES notation for 5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine?
The canonical SMILES for 5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine is CSc1nncc(SCc2ccccc2)c1Cl.
What is the InChIKey of 5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine?
The InChIKey is CIGIHGTWUFQCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S2/c1-16-12-11(13)10(7-14-15-12)17-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of 5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine?
5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine has a molecular weight of 282.82 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4-chloro-3-methylsulfanylpyridazine is sourced from PubChem (CID 121000621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).