3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine

C9H13ClN2S — CID 131107869

IUPAC3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine
SMILESCc1cnnc(SC(C)(C)CCl)c1
InChIInChI=1S/C9H13ClN2S/c1-7-4-8(12-11-5-7)13-9(2,3)6-10/h4-5H,6H2,1-3H3
InChIKeyUTSAUXQYPMSFJH-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.89
Rot. Bonds3

About 3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine

3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine (PubChem CID 131107869) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine.

Molecular Properties

Compound Name3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine
PubChem CID131107869
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine
SMILESCc1cnnc(SC(C)(C)CCl)c1
InChIInChI=1S/C9H13ClN2S/c1-7-4-8(12-11-5-7)13-9(2,3)6-10/h4-5H,6H2,1-3H3
InChIKeyUTSAUXQYPMSFJH-UHFFFAOYSA-N
XLogP2.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-methylpyridazine;dichloromethane
CID 163342385
4-(1-chloro-2-methylpropan-2-yl)sulfanyl-2,6-dimethylpyridine
CID 127002529
(5-methylpyridazin-3-yl)methanamine;hydrochloride
CID 91933784
5-methylpyridazin-3-amine;hydrochloride
CID 133054102
5-methyl-N-(2-prop-2-enylsulfanylethyl)pyridazin-3-amine
CID 106430263
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-methylpyridazin-3-amine
CID 106550743
N-(2,2-difluoroethyl)-5-methylpyridazin-3-amine
CID 106549890
2,2-difluoro-3-[(5-methylpyridazin-3-yl)amino]propan-1-ol
CID 106172005
N',2,2-trimethyl-N'-(5-methylpyridazin-3-yl)propane-1,3-diamine
CID 106550223
N-(5-chloro-4-methylpentyl)-5-methylpyridazin-3-amine
CID 106154444
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-methylpyridazin-3-amine
CID 106550702
5-methyl-N-(2-prop-2-ynylsulfanylethyl)pyridazin-3-amine
CID 106430681

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine?
The IUPAC name of 3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine (CID 131107869) is 3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine.
What is the SMILES notation for 3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine?
The canonical SMILES for 3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine is Cc1cnnc(SC(C)(C)CCl)c1.
What is the InChIKey of 3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine?
The InChIKey is UTSAUXQYPMSFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-7-4-8(12-11-5-7)13-9(2,3)6-10/h4-5H,6H2,1-3H3.
What are the key properties of 3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine?
3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine has a molecular weight of 216.74 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-2-methylpropan-2-yl)sulfanyl-5-methylpyridazine is sourced from PubChem (CID 131107869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).