2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone

C20H24NO3PS2 — CID 12878832

IUPAC2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSP(=S)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H24NO3PS2/c1-17-10-8-9-15-21(17)20(22)16-27-25(26,23-18-11-4-2-5-12-18)24-19-13-6-3-7-14-19/h2-7,11-14,17H,8-10,15-16H2,1H3
InChIKeyWVJVIWNQGDJXDQ-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.50
Rot. Bonds7

About 2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone

2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 12878832) has the molecular formula C20H24NO3PS2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID12878832
Molecular FormulaC20H24NO3PS2
Molecular Weight421.52 g/mol
Exact Mass421.09
IUPAC Name2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSP(=S)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H24NO3PS2/c1-17-10-8-9-15-21(17)20(22)16-27-25(26,23-18-11-4-2-5-12-18)24-19-13-6-3-7-14-19/h2-7,11-14,17H,8-10,15-16H2,1H3
InChIKeyWVJVIWNQGDJXDQ-UHFFFAOYSA-N
XLogP5.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

phenyl 2-methylpyrrolidine-1-carboxylate
CID 64593255
3-(2-chlorophenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 78785123
3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
CID 7339220
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 78791464
3-amino-1-(2-methylpiperidin-1-yl)propan-1-one
CID 16796103
2-(2-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 127119816
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2609655
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 112768953
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7277105
1,5-bis[(2R)-2-methylpiperidin-1-yl]pentane-1,5-dione
CID 40599340
1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenoxyethyl)guanidine
CID 111005811
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 55317036

Frequently Asked Questions

What is the IUPAC name of 2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone (CID 12878832) is 2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1C(=O)CSP(=S)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is WVJVIWNQGDJXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO3PS2/c1-17-10-8-9-15-21(17)20(22)16-27-25(26,23-18-11-4-2-5-12-18)24-19-13-6-3-7-14-19/h2-7,11-14,17H,8-10,15-16H2,1H3.
What are the key properties of 2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone?
2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 421.52 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenoxyphosphinothioylsulfanyl-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 12878832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).