2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone

C18H21NOS2 — CID 71786985

IUPAC2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone
SMILESO=C(CSCc1ccccc1)N1CCC(c2ccsc2)CC1
InChIInChI=1S/C18H21NOS2/c20-18(14-22-12-15-4-2-1-3-5-15)19-9-6-16(7-10-19)17-8-11-21-13-17/h1-5,8,11,13,16H,6-7,9-10,12,14H2
InChIKeySVFYBOUWVJHPTK-UHFFFAOYSA-N
MW331.51 g/mol
LogP4.39
Rot. Bonds5

About 2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone

2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone (PubChem CID 71786985) has the molecular formula C18H21NOS2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone
PubChem CID71786985
Molecular FormulaC18H21NOS2
Molecular Weight331.51 g/mol
Exact Mass331.11
IUPAC Name2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone
SMILESO=C(CSCc1ccccc1)N1CCC(c2ccsc2)CC1
InChIInChI=1S/C18H21NOS2/c20-18(14-22-12-15-4-2-1-3-5-15)19-9-6-16(7-10-19)17-8-11-21-13-17/h1-5,8,11,13,16H,6-7,9-10,12,14H2
InChIKeySVFYBOUWVJHPTK-UHFFFAOYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone 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 2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone (CID 71786985) is 2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone is O=C(CSCc1ccccc1)N1CCC(c2ccsc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone?
The InChIKey is SVFYBOUWVJHPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS2/c20-18(14-22-12-15-4-2-1-3-5-15)19-9-6-16(7-10-19)17-8-11-21-13-17/h1-5,8,11,13,16H,6-7,9-10,12,14H2.
What are the key properties of 2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone?
2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone has a molecular weight of 331.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 71786985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).