ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate

C15H21NO2S — CID 110672480

IUPACethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CSc2ccccc2)CC1
InChIInChI=1S/C15H21NO2S/c1-2-18-15(17)16-10-8-13(9-11-16)12-19-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyUPBVDSTZZSWKOW-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.65
Rot. Bonds4

About ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate

ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate (PubChem CID 110672480) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
PubChem CID110672480
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Nameethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CSc2ccccc2)CC1
InChIInChI=1S/C15H21NO2S/c1-2-18-15(17)16-10-8-13(9-11-16)12-19-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyUPBVDSTZZSWKOW-UHFFFAOYSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
cyclobutyl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672481
propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66672731
benzyl 4-[(cyclohexylmethyldisulfanyl)methyl]piperidine-1-carboxylate
CID 167619459
N-cyclopentyl-4-(phenylsulfanylmethyl)piperidine-1-carboxamide
CID 110672492
2-amino-2-phenyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120593719
2-amino-2-(4-methylphenyl)-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethanone
CID 120668987
ethyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113005741
ethyl 4-tritylpiperidine-1-carboxylate
CID 22911669
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
(5-methylfuran-2-yl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 97318596

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate (CID 110672480) is ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate is CCOC(=O)N1CCC(CSc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is UPBVDSTZZSWKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-18-15(17)16-10-8-13(9-11-16)12-19-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3.
What are the key properties of ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate?
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 279.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 110672480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).