S-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate

C12H12N2OS — CID 18411601

IUPACS-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate
SMILESCn1cc(CSC(=O)c2ccccc2)cn1
InChIInChI=1S/C12H12N2OS/c1-14-8-10(7-13-14)9-16-12(15)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyRKFDCFAJGDIMAL-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.49
Rot. Bonds3

About S-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate

S-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate (PubChem CID 18411601) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is S-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate
PubChem CID18411601
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC NameS-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate
SMILESCn1cc(CSC(=O)c2ccccc2)cn1
InChIInChI=1S/C12H12N2OS/c1-14-8-10(7-13-14)9-16-12(15)11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyRKFDCFAJGDIMAL-UHFFFAOYSA-N
XLogP2.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.49
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-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate?
The IUPAC name of S-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate (CID 18411601) is S-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate.
What is the SMILES notation for S-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate?
The canonical SMILES for S-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate is Cn1cc(CSC(=O)c2ccccc2)cn1.
What is the InChIKey of S-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate?
The InChIKey is RKFDCFAJGDIMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-14-8-10(7-13-14)9-16-12(15)11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of S-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate?
S-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate has a molecular weight of 232.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1-methylpyrazol-4-yl)methyl] benzenecarbothioate is sourced from PubChem (CID 18411601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).