1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole

C13H16N2S2 — CID 79327096

IUPAC1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole
SMILESCc1cc(SCCSc2ccccc2)n(C)n1
InChIInChI=1S/C13H16N2S2/c1-11-10-13(15(2)14-11)17-9-8-16-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyZUBAIWDRYWVMKG-UHFFFAOYSA-N
MW264.42 g/mol
LogP3.61
Rot. Bonds5

About 1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole

1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole (PubChem CID 79327096) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole
PubChem CID79327096
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC Name1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole
SMILESCc1cc(SCCSc2ccccc2)n(C)n1
InChIInChI=1S/C13H16N2S2/c1-11-10-13(15(2)14-11)17-9-8-16-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyZUBAIWDRYWVMKG-UHFFFAOYSA-N
XLogP3.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
CID 62580476
2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid
CID 62409331
2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid
CID 62403777
4-chloro-N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]aniline
CID 55092551
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-N'-hydroxypropanimidamide
CID 76943340
1-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanylbutan-2-ol
CID 64813400
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-phenylpropanehydrazide
CID 64559984
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-ethylbutan-2-amine
CID 64626816
N-[2-(2,5-dimethylpyrazol-3-yl)sulfanylethyl]pentan-1-amine
CID 62579927
5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole
CID 62402351
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzoic acid
CID 102823819

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole?
The IUPAC name of 1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole (CID 79327096) is 1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole.
What is the SMILES notation for 1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole?
The canonical SMILES for 1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole is Cc1cc(SCCSc2ccccc2)n(C)n1.
What is the InChIKey of 1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole?
The InChIKey is ZUBAIWDRYWVMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-11-10-13(15(2)14-11)17-9-8-16-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole?
1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole has a molecular weight of 264.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-phenylsulfanylethylsulfanyl)pyrazole is sourced from PubChem (CID 79327096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).