benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate

C14H19NO2S — CID 171314813

IUPACbenzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1CS
InChIInChI=1S/C14H19NO2S/c16-14(15-9-5-4-8-13(15)11-18)17-10-12-6-2-1-3-7-12/h1-3,6-7,13,18H,4-5,8-11H2
InChIKeyYZVVSODLRUZAMO-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.11
Rot. Bonds3

About benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate

benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate (PubChem CID 171314813) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
PubChem CID171314813
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Namebenzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1CS
InChIInChI=1S/C14H19NO2S/c16-14(15-9-5-4-8-13(15)11-18)17-10-12-6-2-1-3-7-12/h1-3,6-7,13,18H,4-5,8-11H2
InChIKeyYZVVSODLRUZAMO-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.11
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

benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2R)-2-(methoxymethoxymethyl)piperidine-1-carboxylate
CID 129394028
2-[(1-phenylmethoxycarbonylpiperidin-2-yl)methylsulfanyl]acetic acid
CID 66564501
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl 2-(2-hydroxyethoxymethyl)piperidine-1-carboxylate
CID 66563825
sodium (1-phenylmethoxycarbonylpiperidin-2-yl)methanesulfinate
CID 165454151
benzyl (2S)-2-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552602
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate (CID 171314813) is benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC1CS.
What is the InChIKey of benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is YZVVSODLRUZAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c16-14(15-9-5-4-8-13(15)11-18)17-10-12-6-2-1-3-7-12/h1-3,6-7,13,18H,4-5,8-11H2.
What are the key properties of benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate?
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 265.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 171314813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).