(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one

C13H13BrN2OS — CID 40529347

IUPAC(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
SMILESC[C@@H](Sc1nccn1C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2OS/c1-9(18-13-15-7-8-16(13)2)12(17)10-3-5-11(14)6-4-10/h3-9H,1-2H3/t9-/m1/s1
InChIKeyBMUVWAJBHLIFNK-SECBINFHSA-N
MW325.23 g/mol
LogP3.55
Rot. Bonds4

About (2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one

(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one (PubChem CID 40529347) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is (2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
PubChem CID40529347
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
SMILESC[C@@H](Sc1nccn1C)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2OS/c1-9(18-13-15-7-8-16(13)2)12(17)10-3-5-11(14)6-4-10/h3-9H,1-2H3/t9-/m1/s1
InChIKeyBMUVWAJBHLIFNK-SECBINFHSA-N
XLogP3.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 51681969
1-(3,4-difluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 43412464
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 40608607
(2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665575
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 40529204
4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 40608634
(2R)-N-(3-acetylphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529142
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 43412578
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 40529199
1-(4-bromophenyl)-2-propan-2-ylsulfanylpropan-1-one
CID 60884961
1-(4-bromophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 78764139
N-(4-acetylphenyl)-2-[1-(4-bromophenyl)imidazol-2-yl]sulfanylpropanamide
CID 46812896

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one (CID 40529347) is (2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one is C[C@@H](Sc1nccn1C)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
The InChIKey is BMUVWAJBHLIFNK-SECBINFHSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-9(18-13-15-7-8-16(13)2)12(17)10-3-5-11(14)6-4-10/h3-9H,1-2H3/t9-/m1/s1.
What are the key properties of (2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one has a molecular weight of 325.23 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 40529347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).