methylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane

C18H23NOS2 — CID 158700117

IUPACmethylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane
SMILESC=S(=O)(c1cccs1)N1CCCCC1CCc1ccccc1
InChIInChI=1S/C18H23NOS2/c1-22(20,18-11-7-15-21-18)19-14-6-5-10-17(19)13-12-16-8-3-2-4-9-16/h2-4,7-9,11,15,17H,1,5-6,10,12-14H2
InChIKeyQUACTEDOLMFVPH-UHFFFAOYSA-N
MW333.52 g/mol
LogP4.23
Rot. Bonds5

About methylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane

methylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane (PubChem CID 158700117) has the molecular formula C18H23NOS2 and a molecular weight of 333.52 g/mol. Its IUPAC name is methylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane.

Molecular Properties

Compound Namemethylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane
PubChem CID158700117
Molecular FormulaC18H23NOS2
Molecular Weight333.52 g/mol
Exact Mass333.12
IUPAC Namemethylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane
SMILESC=S(=O)(c1cccs1)N1CCCCC1CCc1ccccc1
InChIInChI=1S/C18H23NOS2/c1-22(20,18-11-7-15-21-18)19-14-6-5-10-17(19)13-12-16-8-3-2-4-9-16/h2-4,7-9,11,15,17H,1,5-6,10,12-14H2
InChIKeyQUACTEDOLMFVPH-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)-2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)acetamide
CID 16826871
(2S)-1-(2-methylsulfonylethyl)-2-(2-phenylethyl)piperidine
CID 97101388
N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]cyclopropanesulfonamide
CID 121084159
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
N'-[2-(4-fluorophenyl)ethyl]-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195687
2-(2-chloropropyl)-1-thiophen-2-ylsulfonylazepane
CID 112748624
4-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]sulfonylmorpholine
CID 70727742
1-(oxan-4-ylmethylsulfonyl)-2-(2-phenylethyl)pyrrolidine
CID 71997745
N-(2-methoxyphenyl)-2-[(2R)-1-thiophen-2-ylsulfonylpiperidin-2-yl]acetamide
CID 30574540
(6R)-1-methyl-2,6-bis(2-phenylethyl)piperidine
CID 59910919
N-benzyl-N-methyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341656
1-phenyl-2-(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)ethanol
CID 71911232

Frequently Asked Questions

What is the IUPAC name of methylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane?
The IUPAC name of methylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane (CID 158700117) is methylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane.
What is the SMILES notation for methylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane?
The canonical SMILES for methylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane is C=S(=O)(c1cccs1)N1CCCCC1CCc1ccccc1.
What is the InChIKey of methylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane?
The InChIKey is QUACTEDOLMFVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS2/c1-22(20,18-11-7-15-21-18)19-14-6-5-10-17(19)13-12-16-8-3-2-4-9-16/h2-4,7-9,11,15,17H,1,5-6,10,12-14H2.
What are the key properties of methylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane?
methylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane has a molecular weight of 333.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-oxo-[2-(2-phenylethyl)piperidin-1-yl]-thiophen-2-yl-λ6-sulfane is sourced from PubChem (CID 158700117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).