3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one

C17H22BrNO3S — CID 56547972

IUPAC3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1Br)N1CCCC(C2OCCO2)C1
InChIInChI=1S/C17H22BrNO3S/c18-14-5-1-2-6-15(14)23-11-7-16(20)19-8-3-4-13(12-19)17-21-9-10-22-17/h1-2,5-6,13,17H,3-4,7-12H2
InChIKeyWGPIZNHJLYCIOL-UHFFFAOYSA-N
MW400.34 g/mol
LogP3.54
Rot. Bonds5

About 3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one

3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 56547972) has the molecular formula C17H22BrNO3S and a molecular weight of 400.34 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one
PubChem CID56547972
Molecular FormulaC17H22BrNO3S
Molecular Weight400.34 g/mol
Exact Mass399.05
IUPAC Name3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1Br)N1CCCC(C2OCCO2)C1
InChIInChI=1S/C17H22BrNO3S/c18-14-5-1-2-6-15(14)23-11-7-16(20)19-8-3-4-13(12-19)17-21-9-10-22-17/h1-2,5-6,13,17H,3-4,7-12H2
InChIKeyWGPIZNHJLYCIOL-UHFFFAOYSA-N
XLogP3.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119167459
3-(2-bromophenyl)sulfanyl-1-(4-cyclopentylpiperazin-1-yl)propan-1-one
CID 55712713
2-[2-(2-bromophenyl)sulfanylethyl]-1,3-dioxolane
CID 165440811
N-[1-[3-(2-bromophenyl)sulfanylpropanoyl]piperidin-4-yl]propane-1-sulfonamide
CID 55760746
3-[4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-4-oxobutyl]-2-methylquinazolin-4-one
CID 95269637
3-(2-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704449
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride
CID 119435485
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 95269578
3-(2-bromophenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)propan-1-one
CID 55764247
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918300
methyl 2-[[2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylate
CID 56547716
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 119411466

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one (CID 56547972) is 3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one is O=C(CCSc1ccccc1Br)N1CCCC(C2OCCO2)C1.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is WGPIZNHJLYCIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3S/c18-14-5-1-2-6-15(14)23-11-7-16(20)19-8-3-4-13(12-19)17-21-9-10-22-17/h1-2,5-6,13,17H,3-4,7-12H2.
What are the key properties of 3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one?
3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 400.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56547972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).