S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate

C32H30N2OS — CID 90905693

IUPACS-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=Cc1ccncc1
InChIInChI=1S/C32H30N2OS/c1-25(35)36-31-19-22-34(24-27(31)23-26-17-20-33-21-18-26)32(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-18,20-21,23,31H,19,22,24H2,1H3
InChIKeyKDYPMAQPIRVCIC-UHFFFAOYSA-N
MW490.67 g/mol
LogP6.81
Rot. Bonds6

About S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate

S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate (PubChem CID 90905693) has the molecular formula C32H30N2OS and a molecular weight of 490.67 g/mol. Its IUPAC name is S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
PubChem CID90905693
Molecular FormulaC32H30N2OS
Molecular Weight490.67 g/mol
Exact Mass490.21
IUPAC NameS-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=Cc1ccncc1
InChIInChI=1S/C32H30N2OS/c1-25(35)36-31-19-22-34(24-27(31)23-26-17-20-33-21-18-26)32(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-18,20-21,23,31H,19,22,24H2,1H3
InChIKeyKDYPMAQPIRVCIC-UHFFFAOYSA-N
XLogP6.81
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

S-[3-(pyridin-3-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
CID 90831372
S-[3-(1,3-oxazol-2-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
CID 90746473
tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
CID 86609408
methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
CID 86609443
(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
CID 157142742
ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate
CID 91266641
(3E)-3-benzylidene-1-tritylpiperidin-4-ol;S-[(3E)-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate;hydrochloride
CID 159813400
S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate
CID 23138893
ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate
CID 87661998
ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate
CID 91456641
ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 23139056
(3Z)-3-(furan-3-ylmethylidene)-1-tritylpiperidin-4-ol
CID 68764773

Frequently Asked Questions

What is the IUPAC name of S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate?
The IUPAC name of S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate (CID 90905693) is S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate?
The canonical SMILES for S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1=Cc1ccncc1.
What is the InChIKey of S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate?
The InChIKey is KDYPMAQPIRVCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2OS/c1-25(35)36-31-19-22-34(24-27(31)23-26-17-20-33-21-18-26)32(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-18,20-21,23,31H,19,22,24H2,1H3.
What are the key properties of S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate?
S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate has a molecular weight of 490.67 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate is sourced from PubChem (CID 90905693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).