ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide

C39H47BrN2O2S2 — CID 161160599

IUPACethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide
SMILESBr.CCOC(=O)N1CCC(c2ccccc2Sc2ccc(C)cc2)CC1.Cc1ccc(Sc2ccccc2C2CCNCC2)cc1
InChIInChI=1S/C21H25NO2S.C18H21NS.BrH/c1-3-24-21(23)22-14-12-17(13-15-22)19-6-4-5-7-20(19)25-18-10-8-16(2)9-11-18;1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15;/h4-11,17H,3,12-15H2,1-2H3;2-9,15,19H,10-13H2,1H3;1H
InChIKeyUZNVVAWAPSTQEZ-UHFFFAOYSA-N
MW719.86 g/mol
LogP10.67
Rot. Bonds7

About ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide

ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide (PubChem CID 161160599) has the molecular formula C39H47BrN2O2S2 and a molecular weight of 719.86 g/mol. Its IUPAC name is ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide.

Molecular Properties

Compound Nameethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide
PubChem CID161160599
Molecular FormulaC39H47BrN2O2S2
Molecular Weight719.86 g/mol
Exact Mass718.23
IUPAC Nameethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide
SMILESBr.CCOC(=O)N1CCC(c2ccccc2Sc2ccc(C)cc2)CC1.Cc1ccc(Sc2ccccc2C2CCNCC2)cc1
InChIInChI=1S/C21H25NO2S.C18H21NS.BrH/c1-3-24-21(23)22-14-12-17(13-15-22)19-6-4-5-7-20(19)25-18-10-8-16(2)9-11-18;1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15;/h4-11,17H,3,12-15H2,1-2H3;2-9,15,19H,10-13H2,1H3;1H
InChIKeyUZNVVAWAPSTQEZ-UHFFFAOYSA-N
XLogP10.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.86
LogP ≤ 510.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-aminobutanedioic acid;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine
CID 24750958
4-[2-(4-methoxyphenyl)sulfanylphenyl]piperidine;oxalic acid
CID 68681781
4-(2-phenylsulfanylphenyl)piperidine
CID 11311727
ethyl 4-[(2-pyrrolidin-3-ylbenzoyl)amino]piperidine-1-carboxylate
CID 56893622
4-[2-(4-methylphenyl)sulfanylphenyl]piperidin-1-ium
CID 58174495
tert-butyl 4-(6-methylnaphthalen-1-yl)piperidine-1-carboxylate;4-(6-methylnaphthalen-1-yl)piperidine;hydrochloride
CID 161199294
ethyl 4-(4-naphthalen-1-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 24770902
ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]-4-[(4-phenylsulfanylphenyl)methoxy]piperidine-1-carboxylate
CID 163702909
4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide
CID 67144595
ethyl 4-(2,4-dihydroxyphenyl)piperidine-1-carboxylate
CID 46214205
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
ethyl 4-[2-(4-tert-butylcyclohexyl)phenyl]piperazine-1-carboxylate
CID 59769450

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide?
The IUPAC name of ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide (CID 161160599) is ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide.
What is the SMILES notation for ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide?
The canonical SMILES for ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide is Br.CCOC(=O)N1CCC(c2ccccc2Sc2ccc(C)cc2)CC1.Cc1ccc(Sc2ccccc2C2CCNCC2)cc1.
What is the InChIKey of ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide?
The InChIKey is UZNVVAWAPSTQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S.C18H21NS.BrH/c1-3-24-21(23)22-14-12-17(13-15-22)19-6-4-5-7-20(19)25-18-10-8-16(2)9-11-18;1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15;/h4-11,17H,3,12-15H2,1-2H3;2-9,15,19H,10-13H2,1H3;1H.
What are the key properties of ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide?
ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide has a molecular weight of 719.86 g/mol, XLogP of 10.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate;4-[2-(4-methylphenyl)sulfanylphenyl]piperidine;hydrobromide is sourced from PubChem (CID 161160599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).