S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate

C19H19F2NOS — CID 88732630

IUPACS-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate
SMILESCN1CCC(SC(=O)c2cccc(F)c2)(c2ccccc2F)CC1
InChIInChI=1S/C19H19F2NOS/c1-22-11-9-19(10-12-22,16-7-2-3-8-17(16)21)24-18(23)14-5-4-6-15(20)13-14/h2-8,13H,9-12H2,1H3
InChIKeySUSAMQUKVBZGCJ-UHFFFAOYSA-N
MW347.43 g/mol
LogP4.46
Rot. Bonds3

About S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate

S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate (PubChem CID 88732630) has the molecular formula C19H19F2NOS and a molecular weight of 347.43 g/mol. Its IUPAC name is S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate
PubChem CID88732630
Molecular FormulaC19H19F2NOS
Molecular Weight347.43 g/mol
Exact Mass347.12
IUPAC NameS-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate
SMILESCN1CCC(SC(=O)c2cccc(F)c2)(c2ccccc2F)CC1
InChIInChI=1S/C19H19F2NOS/c1-22-11-9-19(10-12-22,16-7-2-3-8-17(16)21)24-18(23)14-5-4-6-15(20)13-14/h2-8,13H,9-12H2,1H3
InChIKeySUSAMQUKVBZGCJ-UHFFFAOYSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
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-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate?
The IUPAC name of S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate (CID 88732630) is S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate.
What is the SMILES notation for S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate?
The canonical SMILES for S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate is CN1CCC(SC(=O)c2cccc(F)c2)(c2ccccc2F)CC1.
What is the InChIKey of S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate?
The InChIKey is SUSAMQUKVBZGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NOS/c1-22-11-9-19(10-12-22,16-7-2-3-8-17(16)21)24-18(23)14-5-4-6-15(20)13-14/h2-8,13H,9-12H2,1H3.
What are the key properties of S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate?
S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate has a molecular weight of 347.43 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate is sourced from PubChem (CID 88732630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).