S-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate

C13H15FN2OS — CID 177040790

IUPACS-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate
SMILESCCCC(=O)SCc1cc(F)c2nn(C)cc2c1
InChIInChI=1S/C13H15FN2OS/c1-3-4-12(17)18-8-9-5-10-7-16(2)15-13(10)11(14)6-9/h5-7H,3-4,8H2,1-2H3
InChIKeyAUXRAEDBSHOSHW-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.27
Rot. Bonds4

About S-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate

S-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate (PubChem CID 177040790) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is S-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate.

Molecular Properties

Compound NameS-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate
PubChem CID177040790
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC NameS-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate
SMILESCCCC(=O)SCc1cc(F)c2nn(C)cc2c1
InChIInChI=1S/C13H15FN2OS/c1-3-4-12(17)18-8-9-5-10-7-16(2)15-13(10)11(14)6-9/h5-7H,3-4,8H2,1-2H3
InChIKeyAUXRAEDBSHOSHW-UHFFFAOYSA-N
XLogP3.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.27
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-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate?
The IUPAC name of S-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate (CID 177040790) is S-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate.
What is the SMILES notation for S-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate?
The canonical SMILES for S-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate is CCCC(=O)SCc1cc(F)c2nn(C)cc2c1.
What is the InChIKey of S-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate?
The InChIKey is AUXRAEDBSHOSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-3-4-12(17)18-8-9-5-10-7-16(2)15-13(10)11(14)6-9/h5-7H,3-4,8H2,1-2H3.
What are the key properties of S-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate?
S-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate has a molecular weight of 266.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(7-fluoro-2-methylindazol-5-yl)methyl] butanethioate is sourced from PubChem (CID 177040790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).