S-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate

C12H10N2OS — CID 139780132

IUPACS-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate
SMILESO=C(SC=Cc1cn[nH]c1)c1ccccc1
InChIInChI=1S/C12H10N2OS/c15-12(11-4-2-1-3-5-11)16-7-6-10-8-13-14-9-10/h1-9H,(H,13,14)
InChIKeyWMBOZTDBHWSUBN-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.95
Rot. Bonds3

About S-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate

S-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate (PubChem CID 139780132) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is S-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate
PubChem CID139780132
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC NameS-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate
SMILESO=C(SC=Cc1cn[nH]c1)c1ccccc1
InChIInChI=1S/C12H10N2OS/c15-12(11-4-2-1-3-5-11)16-7-6-10-8-13-14-9-10/h1-9H,(H,13,14)
InChIKeyWMBOZTDBHWSUBN-UHFFFAOYSA-N
XLogP2.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate?
The IUPAC name of S-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate (CID 139780132) is S-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate.
What is the SMILES notation for S-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate?
The canonical SMILES for S-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate is O=C(SC=Cc1cn[nH]c1)c1ccccc1.
What is the InChIKey of S-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate?
The InChIKey is WMBOZTDBHWSUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c15-12(11-4-2-1-3-5-11)16-7-6-10-8-13-14-9-10/h1-9H,(H,13,14).
What are the key properties of S-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate?
S-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate has a molecular weight of 230.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(1H-pyrazol-4-yl)ethenyl] benzenecarbothioate is sourced from PubChem (CID 139780132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).