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

C13H13ClN2OS — CID 51681969

IUPAC(2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
SMILESC[C@@H](Sc1nccn1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2OS/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
InChIKeyHOKJXUQTRDVINV-SECBINFHSA-N
MW280.78 g/mol
LogP3.44
Rot. Bonds4

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

(2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one (PubChem CID 51681969) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is (2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
PubChem CID51681969
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name(2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
SMILESC[C@@H](Sc1nccn1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2OS/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
InChIKeyHOKJXUQTRDVINV-SECBINFHSA-N
XLogP3.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 40529347
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
1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 724945
(2R)-2-(1-methylimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 40529204
1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16560493
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-chlorophenyl)propan-1-one
CID 46638786
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030
4-[[(2S)-2-(1-methylimidazol-2-yl)sulfanylpropanoyl]amino]benzamide
CID 40608634
(2S)-1-(4-chlorophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8522142
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665594
N-[(2-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 51234017

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one (CID 51681969) is (2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one is C[C@@H](Sc1nccn1C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
The InChIKey is HOKJXUQTRDVINV-SECBINFHSA-N. The full InChI is InChI=1S/C13H13ClN2OS/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-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one?
(2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one has a molecular weight of 280.78 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chlorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 51681969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).