S-prop-2-enyl pyrazole-1-carbothioate

C7H8N2OS — CID 123607947

IUPACS-prop-2-enyl pyrazole-1-carbothioate
SMILESC=CCSC(=O)n1cccn1
InChIInChI=1S/C7H8N2OS/c1-2-6-11-7(10)9-5-3-4-8-9/h2-5H,1,6H2
InChIKeyHIFJVRLIAXLWBA-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.77
Rot. Bonds2

About S-prop-2-enyl pyrazole-1-carbothioate

S-prop-2-enyl pyrazole-1-carbothioate (PubChem CID 123607947) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is S-prop-2-enyl pyrazole-1-carbothioate.

Molecular Properties

Compound NameS-prop-2-enyl pyrazole-1-carbothioate
PubChem CID123607947
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC NameS-prop-2-enyl pyrazole-1-carbothioate
SMILESC=CCSC(=O)n1cccn1
InChIInChI=1S/C7H8N2OS/c1-2-6-11-7(10)9-5-3-4-8-9/h2-5H,1,6H2
InChIKeyHIFJVRLIAXLWBA-UHFFFAOYSA-N
XLogP1.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl pyrazole-1-carbothioate?
The IUPAC name of S-prop-2-enyl pyrazole-1-carbothioate (CID 123607947) is S-prop-2-enyl pyrazole-1-carbothioate.
What is the SMILES notation for S-prop-2-enyl pyrazole-1-carbothioate?
The canonical SMILES for S-prop-2-enyl pyrazole-1-carbothioate is C=CCSC(=O)n1cccn1.
What is the InChIKey of S-prop-2-enyl pyrazole-1-carbothioate?
The InChIKey is HIFJVRLIAXLWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-2-6-11-7(10)9-5-3-4-8-9/h2-5H,1,6H2.
What are the key properties of S-prop-2-enyl pyrazole-1-carbothioate?
S-prop-2-enyl pyrazole-1-carbothioate has a molecular weight of 168.22 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl pyrazole-1-carbothioate is sourced from PubChem (CID 123607947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).