ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate

C18H25F2NO2S — CID 58149945

IUPACethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate
SMILESCCCCSc1ccc(F)c(F)c1C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H25F2NO2S/c1-3-5-12-24-15-7-6-14(19)17(20)16(15)13-8-10-21(11-9-13)18(22)23-4-2/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyNOIUTTIXXWXHQC-UHFFFAOYSA-N
MW357.47 g/mol
LogP5.19
Rot. Bonds6

About ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate

ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate (PubChem CID 58149945) has the molecular formula C18H25F2NO2S and a molecular weight of 357.47 g/mol. Its IUPAC name is ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate
PubChem CID58149945
Molecular FormulaC18H25F2NO2S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Nameethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate
SMILESCCCCSc1ccc(F)c(F)c1C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H25F2NO2S/c1-3-5-12-24-15-7-6-14(19)17(20)16(15)13-8-10-21(11-9-13)18(22)23-4-2/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyNOIUTTIXXWXHQC-UHFFFAOYSA-N
XLogP5.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate 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 ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate (CID 58149945) is ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate is CCCCSc1ccc(F)c(F)c1C1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate?
The InChIKey is NOIUTTIXXWXHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO2S/c1-3-5-12-24-15-7-6-14(19)17(20)16(15)13-8-10-21(11-9-13)18(22)23-4-2/h6-7,13H,3-5,8-12H2,1-2H3.
What are the key properties of ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate?
ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate has a molecular weight of 357.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-butylsulfanyl-2,3-difluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58149945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).