S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate

C21H28FNO2S — CID 143370857

IUPACS-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate
SMILESC/C=C1/CN(C(C(=O)CCCC)c2ccccc2F)CCC1SC(C)=O
InChIInChI=1S/C21H28FNO2S/c1-4-6-11-19(25)21(17-9-7-8-10-18(17)22)23-13-12-20(26-15(3)24)16(5-2)14-23/h5,7-10,20-21H,4,6,11-14H2,1-3H3/b16-5-
InChIKeyRFHXXEKKSPKWGQ-BNCCVWRVSA-N
MW377.53 g/mol
LogP4.93
Rot. Bonds7

About S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate

S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate (PubChem CID 143370857) has the molecular formula C21H28FNO2S and a molecular weight of 377.53 g/mol. Its IUPAC name is S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate
PubChem CID143370857
Molecular FormulaC21H28FNO2S
Molecular Weight377.53 g/mol
Exact Mass377.18
IUPAC NameS-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate
SMILESC/C=C1/CN(C(C(=O)CCCC)c2ccccc2F)CCC1SC(C)=O
InChIInChI=1S/C21H28FNO2S/c1-4-6-11-19(25)21(17-9-7-8-10-18(17)22)23-13-12-20(26-15(3)24)16(5-2)14-23/h5,7-10,20-21H,4,6,11-14H2,1-3H3/b16-5-
InChIKeyRFHXXEKKSPKWGQ-BNCCVWRVSA-N
XLogP4.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate (CID 143370857) is S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate is C/C=C1/CN(C(C(=O)CCCC)c2ccccc2F)CCC1SC(C)=O.
What is the InChIKey of S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate?
The InChIKey is RFHXXEKKSPKWGQ-BNCCVWRVSA-N. The full InChI is InChI=1S/C21H28FNO2S/c1-4-6-11-19(25)21(17-9-7-8-10-18(17)22)23-13-12-20(26-15(3)24)16(5-2)14-23/h5,7-10,20-21H,4,6,11-14H2,1-3H3/b16-5-.
What are the key properties of S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate?
S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate has a molecular weight of 377.53 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3Z)-3-ethylidene-1-[1-(2-fluorophenyl)-2-oxohexyl]piperidin-4-yl] ethanethioate is sourced from PubChem (CID 143370857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).