methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate

C19H28N2S2 — CID 15339011

IUPACmethyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate
SMILESCSC(=S)C(c1ccccc1)(N1CCCCC1)N1CCCCC1
InChIInChI=1S/C19H28N2S2/c1-23-18(22)19(17-11-5-2-6-12-17,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2,5-6,11-12H,3-4,7-10,13-16H2,1H3
InChIKeyYCTGOZTVVSTLEE-UHFFFAOYSA-N
MW348.58 g/mol
LogP4.50
Rot. Bonds4

About methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate

methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate (PubChem CID 15339011) has the molecular formula C19H28N2S2 and a molecular weight of 348.58 g/mol. Its IUPAC name is methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate.

Molecular Properties

Compound Namemethyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate
PubChem CID15339011
Molecular FormulaC19H28N2S2
Molecular Weight348.58 g/mol
Exact Mass348.17
IUPAC Namemethyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate
SMILESCSC(=S)C(c1ccccc1)(N1CCCCC1)N1CCCCC1
InChIInChI=1S/C19H28N2S2/c1-23-18(22)19(17-11-5-2-6-12-17,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2,5-6,11-12H,3-4,7-10,13-16H2,1H3
InChIKeyYCTGOZTVVSTLEE-UHFFFAOYSA-N
XLogP4.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-2-piperidin-1-ylpropanoic acid
CID 43803809
2,2,2-trifluoro-1-phenyl-1-piperidin-1-ylethanol
CID 70536093
3,3-diphenylbutyl piperidine-1-carbodithioate
CID 91216742
2-methoxy-2-phenyl-2-piperidin-1-ylacetamide
CID 69092730
2-phenyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803457
methyl 2,2-diphenyl-2-pyrrolidin-1-ylacetate
CID 90989848
1-[1-(2,3,4,5,6-pentafluorophenyl)-1-phenylethyl]piperidine
CID 86244142
1-trityl-1,5,10-triazacyclotetradecane
CID 101161183
4-methyl-2-phenyl-2-piperidin-1-ylpentanoic acid
CID 43803766
(5R)-1,1,5-triphenyl-5-piperidin-1-ylpentane-1,5-diol
CID 67766742
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 110346395
ethyl 3,3-diphenyl-3-piperidin-1-ylpropanoate
CID 10172125

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate?
The IUPAC name of methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate (CID 15339011) is methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate.
What is the SMILES notation for methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate?
The canonical SMILES for methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate is CSC(=S)C(c1ccccc1)(N1CCCCC1)N1CCCCC1.
What is the InChIKey of methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate?
The InChIKey is YCTGOZTVVSTLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2S2/c1-23-18(22)19(17-11-5-2-6-12-17,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2,5-6,11-12H,3-4,7-10,13-16H2,1H3.
What are the key properties of methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate?
methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate has a molecular weight of 348.58 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate is sourced from PubChem (CID 15339011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).