propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate

C16H22BrNO2S — CID 66672731

IUPACpropan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrNO2S/c1-12(2)20-16(19)18-9-7-13(8-10-18)11-21-15-5-3-14(17)4-6-15/h3-6,12-13H,7-11H2,1-2H3
InChIKeyUZJUOJILZVFANV-UHFFFAOYSA-N
MW372.33 g/mol
LogP4.80
Rot. Bonds4

About propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate

propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 66672731) has the molecular formula C16H22BrNO2S and a molecular weight of 372.33 g/mol. Its IUPAC name is propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID66672731
Molecular FormulaC16H22BrNO2S
Molecular Weight372.33 g/mol
Exact Mass371.06
IUPAC Namepropan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H22BrNO2S/c1-12(2)20-16(19)18-9-7-13(8-10-18)11-21-15-5-3-14(17)4-6-15/h3-6,12-13H,7-11H2,1-2H3
InChIKeyUZJUOJILZVFANV-UHFFFAOYSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid
CID 155213192
2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800916
tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 121454620
4-[(4-bromophenyl)sulfanylmethyl]-1-methylcyclohexan-1-ol
CID 146397702
tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 121454648
ethane;propan-2-yl 4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 143188885
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800950
4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95866884
propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 143689806

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate (CID 66672731) is propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(CSc2ccc(Br)cc2)CC1.
What is the InChIKey of propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is UZJUOJILZVFANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2S/c1-12(2)20-16(19)18-9-7-13(8-10-18)11-21-15-5-3-14(17)4-6-15/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate?
propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 372.33 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4-bromophenyl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66672731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).