tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate

C24H44N2O5S2 — CID 161023381

IUPACtert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
SMILESCC(=O)SCC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(CS)CC1
InChIInChI=1S/C13H23NO3S.C11H21NO2S/c1-10(15)18-9-11-5-7-14(8-6-11)12(16)17-13(2,3)4;1-11(2,3)14-10(13)12-6-4-9(8-15)5-7-12/h11H,5-9H2,1-4H3;9,15H,4-8H2,1-3H3
InChIKeyTYQZXMWJURJSGF-UHFFFAOYSA-N
MW504.76 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate

tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate (PubChem CID 161023381) has the molecular formula C24H44N2O5S2 and a molecular weight of 504.76 g/mol. Its IUPAC name is tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
PubChem CID161023381
Molecular FormulaC24H44N2O5S2
Molecular Weight504.76 g/mol
Exact Mass504.27
IUPAC Nametert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
SMILESCC(=O)SCC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(CS)CC1
InChIInChI=1S/C13H23NO3S.C11H21NO2S/c1-10(15)18-9-11-5-7-14(8-6-11)12(16)17-13(2,3)4;1-11(2,3)14-10(13)12-6-4-9(8-15)5-7-12/h11H,5-9H2,1-4H3;9,15H,4-8H2,1-3H3
InChIKeyTYQZXMWJURJSGF-UHFFFAOYSA-N
XLogP5.48
TPSA76.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate
CID 159873365
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 3-(acetylsulfanylmethyl)piperidine-1-carboxylate
CID 71629066
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[[(3R)-3-sulfanylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 147380366
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate (CID 161023381) is tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate is CC(=O)SCC1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCC(CS)CC1.
What is the InChIKey of tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is TYQZXMWJURJSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S.C11H21NO2S/c1-10(15)18-9-11-5-7-14(8-6-11)12(16)17-13(2,3)4;1-11(2,3)14-10(13)12-6-4-9(8-15)5-7-12/h11H,5-9H2,1-4H3;9,15H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate?
tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 504.76 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 161023381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).