3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

C21H21BrClNO2S — CID 54316287

IUPAC3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Sc2ccccc2Br)c(Cl)c1)N1CCCCC1CO
InChIInChI=1S/C21H21BrClNO2S/c22-17-6-1-2-7-19(17)27-20-10-8-15(13-18(20)23)9-11-21(26)24-12-4-3-5-16(24)14-25/h1-2,6-11,13,16,25H,3-5,12,14H2
InChIKeySOKJYCNRXXOPAW-UHFFFAOYSA-N
MW466.83 g/mol
LogP5.64
Rot. Bonds5

About 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 54316287) has the molecular formula C21H21BrClNO2S and a molecular weight of 466.83 g/mol. Its IUPAC name is 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID54316287
Molecular FormulaC21H21BrClNO2S
Molecular Weight466.83 g/mol
Exact Mass465.02
IUPAC Name3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Sc2ccccc2Br)c(Cl)c1)N1CCCCC1CO
InChIInChI=1S/C21H21BrClNO2S/c22-17-6-1-2-7-19(17)27-20-10-8-15(13-18(20)23)9-11-21(26)24-12-4-3-5-16(24)14-25/h1-2,6-11,13,16,25H,3-5,12,14H2
InChIKeySOKJYCNRXXOPAW-UHFFFAOYSA-N
XLogP5.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.83
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (CID 54316287) is 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc(Sc2ccccc2Br)c(Cl)c1)N1CCCCC1CO.
What is the InChIKey of 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is SOKJYCNRXXOPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClNO2S/c22-17-6-1-2-7-19(17)27-20-10-8-15(13-18(20)23)9-11-21(26)24-12-4-3-5-16(24)14-25/h1-2,6-11,13,16,25H,3-5,12,14H2.
What are the key properties of 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 466.83 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]-1-[2-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 54316287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).