2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol

C11H9Cl3N2S2 — CID 15671973

IUPAC2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol
SMILESCSc1c(Cl)c(-c2cc(S)c(Cl)cc2Cl)nn1C
InChIInChI=1S/C11H9Cl3N2S2/c1-16-11(18-2)9(14)10(15-16)5-3-8(17)7(13)4-6(5)12/h3-4,17H,1-2H3
InChIKeyJPPSCCZZYXRZHK-UHFFFAOYSA-N
MW339.70 g/mol
LogP5.06
Rot. Bonds2

About 2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol

2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol (PubChem CID 15671973) has the molecular formula C11H9Cl3N2S2 and a molecular weight of 339.70 g/mol. Its IUPAC name is 2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol.

Molecular Properties

Compound Name2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol
PubChem CID15671973
Molecular FormulaC11H9Cl3N2S2
Molecular Weight339.70 g/mol
Exact Mass337.93
IUPAC Name2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol
SMILESCSc1c(Cl)c(-c2cc(S)c(Cl)cc2Cl)nn1C
InChIInChI=1S/C11H9Cl3N2S2/c1-16-11(18-2)9(14)10(15-16)5-3-8(17)7(13)4-6(5)12/h3-4,17H,1-2H3
InChIKeyJPPSCCZZYXRZHK-UHFFFAOYSA-N
XLogP5.06
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.70
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol?
The IUPAC name of 2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol (CID 15671973) is 2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol.
What is the SMILES notation for 2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol?
The canonical SMILES for 2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol is CSc1c(Cl)c(-c2cc(S)c(Cl)cc2Cl)nn1C.
What is the InChIKey of 2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol?
The InChIKey is JPPSCCZZYXRZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N2S2/c1-16-11(18-2)9(14)10(15-16)5-3-8(17)7(13)4-6(5)12/h3-4,17H,1-2H3.
What are the key properties of 2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol?
2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol has a molecular weight of 339.70 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(4-chloro-1-methyl-5-methylsulfanylpyrazol-3-yl)benzenethiol is sourced from PubChem (CID 15671973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).