2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol

C11H9Cl2FN2O2S2 — CID 57003525

IUPAC2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol
SMILESCS(=O)(=O)c1[nH]nc(-c2cc(S)c(Cl)cc2F)c1CCl
InChIInChI=1S/C11H9Cl2FN2O2S2/c1-20(17,18)11-6(4-12)10(15-16-11)5-2-9(19)7(13)3-8(5)14/h2-3,19H,4H2,1H3,(H,15,16)
InChIKeyGGLHGUNABOXGRP-UHFFFAOYSA-N
MW355.24 g/mol
LogP3.30
Rot. Bonds3

About 2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol

2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol (PubChem CID 57003525) has the molecular formula C11H9Cl2FN2O2S2 and a molecular weight of 355.24 g/mol. Its IUPAC name is 2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol.

Molecular Properties

Compound Name2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol
PubChem CID57003525
Molecular FormulaC11H9Cl2FN2O2S2
Molecular Weight355.24 g/mol
Exact Mass353.95
IUPAC Name2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol
SMILESCS(=O)(=O)c1[nH]nc(-c2cc(S)c(Cl)cc2F)c1CCl
InChIInChI=1S/C11H9Cl2FN2O2S2/c1-20(17,18)11-6(4-12)10(15-16-11)5-2-9(19)7(13)3-8(5)14/h2-3,19H,4H2,1H3,(H,15,16)
InChIKeyGGLHGUNABOXGRP-UHFFFAOYSA-N
XLogP3.30
TPSA62.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol?
The IUPAC name of 2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol (CID 57003525) is 2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol.
What is the SMILES notation for 2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol?
The canonical SMILES for 2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol is CS(=O)(=O)c1[nH]nc(-c2cc(S)c(Cl)cc2F)c1CCl.
What is the InChIKey of 2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol?
The InChIKey is GGLHGUNABOXGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FN2O2S2/c1-20(17,18)11-6(4-12)10(15-16-11)5-2-9(19)7(13)3-8(5)14/h2-3,19H,4H2,1H3,(H,15,16).
What are the key properties of 2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol?
2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol has a molecular weight of 355.24 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(chloromethyl)-5-methylsulfonyl-1H-pyrazol-3-yl]-4-fluorobenzenethiol is sourced from PubChem (CID 57003525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).