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

C19H20BrF2NOS — CID 88732629

IUPACS-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate;hydrobromide
SMILESBr.CN1CCC(SC(=O)c2cccc(F)c2)(c2ccccc2F)CC1
InChIInChI=1S/C19H19F2NOS.BrH/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;1H
InChIKeyMKVUKBCQFLGIHX-UHFFFAOYSA-N
MW428.34 g/mol
LogP5.04
Rot. Bonds3

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

S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate;hydrobromide (PubChem CID 88732629) has the molecular formula C19H20BrF2NOS and a molecular weight of 428.34 g/mol. Its IUPAC name is S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate;hydrobromide.

Molecular Properties

Compound NameS-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate;hydrobromide
PubChem CID88732629
Molecular FormulaC19H20BrF2NOS
Molecular Weight428.34 g/mol
Exact Mass427.04
IUPAC NameS-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate;hydrobromide
SMILESBr.CN1CCC(SC(=O)c2cccc(F)c2)(c2ccccc2F)CC1
InChIInChI=1S/C19H19F2NOS.BrH/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;1H
InChIKeyMKVUKBCQFLGIHX-UHFFFAOYSA-N
XLogP5.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.34
LogP ≤ 55.04
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;hydrobromide?
The IUPAC name of S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate;hydrobromide (CID 88732629) is S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate;hydrobromide.
What is the SMILES notation for S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate;hydrobromide?
The canonical SMILES for S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate;hydrobromide is Br.CN1CCC(SC(=O)c2cccc(F)c2)(c2ccccc2F)CC1.
What is the InChIKey of S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate;hydrobromide?
The InChIKey is MKVUKBCQFLGIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NOS.BrH/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;1H.
What are the key properties of S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate;hydrobromide?
S-[4-(2-fluorophenyl)-1-methylpiperidin-4-yl] 3-fluorobenzenecarbothioate;hydrobromide has a molecular weight of 428.34 g/mol, XLogP of 5.04, 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;hydrobromide is sourced from PubChem (CID 88732629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).