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

C11H21NO2S — CID 58694772

IUPACtert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS)CC1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)14-10(13)12-6-4-9(8-15)5-7-12/h9,15H,4-8H2,1-3H3
InChIKeyVEPAXJUGIFPJNK-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.56
Rot. Bonds1

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

tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate (PubChem CID 58694772) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
PubChem CID58694772
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Nametert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS)CC1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)14-10(13)12-6-4-9(8-15)5-7-12/h9,15H,4-8H2,1-3H3
InChIKeyVEPAXJUGIFPJNK-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 161023381
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
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
sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate
CID 159873365
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate (CID 58694772) is tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS)CC1.
What is the InChIKey of tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is VEPAXJUGIFPJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-11(2,3)14-10(13)12-6-4-9(8-15)5-7-12/h9,15H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate?
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 231.36 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 58694772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).