(1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one

C11H13ClO2 — CID 129386810

IUPAC(1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one
SMILESCC(C)C(=O)[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C11H13ClO2/c1-7(2)10(13)11(14)8-4-3-5-9(12)6-8/h3-7,11,14H,1-2H3/t11-/m0/s1
InChIKeyLPAZBTMCOQSGLO-NSHDSACASA-N
MW212.68 g/mol
LogP2.60
Rot. Bonds3

About (1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one

(1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one (PubChem CID 129386810) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one
PubChem CID129386810
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name(1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one
SMILESCC(C)C(=O)[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C11H13ClO2/c1-7(2)10(13)11(14)8-4-3-5-9(12)6-8/h3-7,11,14H,1-2H3/t11-/m0/s1
InChIKeyLPAZBTMCOQSGLO-NSHDSACASA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
3-(3-chlorophenyl)butan-2-ol
CID 66437186
(3-chlorophenyl)methanediol
CID 20679602
1-bromo-1-(3-chlorophenyl)propan-2-ol
CID 150342170
(1R,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743759
(1S,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743755
3-(3-chlorophenyl)butanoic acid
CID 71683749
2-(3-chlorophenyl)-3-fluorobutanoic acid
CID 105470514
4-(3-chlorophenyl)-5-methylhexan-3-one
CID 83924568
1-(3-chlorophenyl)-2-methylsulfonylpropan-1-ol
CID 102550104
1-(3-chlorophenyl)ethyl carbamate
CID 121415275
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one?
The IUPAC name of (1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one (CID 129386810) is (1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one is CC(C)C(=O)[C@@H](O)c1cccc(Cl)c1.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one?
The InChIKey is LPAZBTMCOQSGLO-NSHDSACASA-N. The full InChI is InChI=1S/C11H13ClO2/c1-7(2)10(13)11(14)8-4-3-5-9(12)6-8/h3-7,11,14H,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one?
(1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one has a molecular weight of 212.68 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-1-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 129386810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).