S-ethyl 4-chloropyrazole-1-carbothioate

C6H7ClN2OS — CID 171985816

IUPACS-ethyl 4-chloropyrazole-1-carbothioate
SMILESCCSC(=O)n1cc(Cl)cn1
InChIInChI=1S/C6H7ClN2OS/c1-2-11-6(10)9-4-5(7)3-8-9/h3-4H,2H2,1H3
InChIKeyFXTLARXAQRSYQF-UHFFFAOYSA-N
MW190.66 g/mol
LogP2.26
Rot. Bonds1

About S-ethyl 4-chloropyrazole-1-carbothioate

S-ethyl 4-chloropyrazole-1-carbothioate (PubChem CID 171985816) has the molecular formula C6H7ClN2OS and a molecular weight of 190.66 g/mol. Its IUPAC name is S-ethyl 4-chloropyrazole-1-carbothioate.

Molecular Properties

Compound NameS-ethyl 4-chloropyrazole-1-carbothioate
PubChem CID171985816
Molecular FormulaC6H7ClN2OS
Molecular Weight190.66 g/mol
Exact Mass190.00
IUPAC NameS-ethyl 4-chloropyrazole-1-carbothioate
SMILESCCSC(=O)n1cc(Cl)cn1
InChIInChI=1S/C6H7ClN2OS/c1-2-11-6(10)9-4-5(7)3-8-9/h3-4H,2H2,1H3
InChIKeyFXTLARXAQRSYQF-UHFFFAOYSA-N
XLogP2.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.66
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 4-chloropyrazole-1-carbothioate?
The IUPAC name of S-ethyl 4-chloropyrazole-1-carbothioate (CID 171985816) is S-ethyl 4-chloropyrazole-1-carbothioate.
What is the SMILES notation for S-ethyl 4-chloropyrazole-1-carbothioate?
The canonical SMILES for S-ethyl 4-chloropyrazole-1-carbothioate is CCSC(=O)n1cc(Cl)cn1.
What is the InChIKey of S-ethyl 4-chloropyrazole-1-carbothioate?
The InChIKey is FXTLARXAQRSYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2OS/c1-2-11-6(10)9-4-5(7)3-8-9/h3-4H,2H2,1H3.
What are the key properties of S-ethyl 4-chloropyrazole-1-carbothioate?
S-ethyl 4-chloropyrazole-1-carbothioate has a molecular weight of 190.66 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 4-chloropyrazole-1-carbothioate is sourced from PubChem (CID 171985816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).