benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate

C19H20BrNO2S — CID 59837774

IUPACbenzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Sc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H20BrNO2S/c20-16-6-8-17(9-7-16)24-18-10-12-21(13-11-18)19(22)23-14-15-4-2-1-3-5-15/h1-9,18H,10-14H2
InChIKeyWGQDJKARUWIRGB-UHFFFAOYSA-N
MW406.35 g/mol
LogP5.34
Rot. Bonds4

About benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate

benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate (PubChem CID 59837774) has the molecular formula C19H20BrNO2S and a molecular weight of 406.35 g/mol. Its IUPAC name is benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate
PubChem CID59837774
Molecular FormulaC19H20BrNO2S
Molecular Weight406.35 g/mol
Exact Mass405.04
IUPAC Namebenzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Sc2ccc(Br)cc2)CC1
InChIInChI=1S/C19H20BrNO2S/c20-16-6-8-17(9-7-16)24-18-10-12-21(13-11-18)19(22)23-14-15-4-2-1-3-5-15/h1-9,18H,10-14H2
InChIKeyWGQDJKARUWIRGB-UHFFFAOYSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 71145589
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate
CID 23627077
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl (3R,4R)-3-(4-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 169209620
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate (CID 59837774) is benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Sc2ccc(Br)cc2)CC1.
What is the InChIKey of benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate?
The InChIKey is WGQDJKARUWIRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO2S/c20-16-6-8-17(9-7-16)24-18-10-12-21(13-11-18)19(22)23-14-15-4-2-1-3-5-15/h1-9,18H,10-14H2.
What are the key properties of benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate?
benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate has a molecular weight of 406.35 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 59837774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).