(3S)-3-(4-chlorophenyl)butan-2-one

C10H11ClO — CID 94841773

IUPAC(3S)-3-(4-chlorophenyl)butan-2-one
SMILESCC(=O)[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO/c1-7(8(2)12)9-3-5-10(11)6-4-9/h3-7H,1-2H3/t7-/m1/s1
InChIKeyFLELXSOKUUPTHA-SSDOTTSWSA-N
MW182.65 g/mol
LogP3.03
Rot. Bonds2

About (3S)-3-(4-chlorophenyl)butan-2-one

(3S)-3-(4-chlorophenyl)butan-2-one (PubChem CID 94841773) has the molecular formula C10H11ClO and a molecular weight of 182.65 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)butan-2-one
PubChem CID94841773
Molecular FormulaC10H11ClO
Molecular Weight182.65 g/mol
Exact Mass182.05
IUPAC Name(3S)-3-(4-chlorophenyl)butan-2-one
SMILESCC(=O)[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClO/c1-7(8(2)12)9-3-5-10(11)6-4-9/h3-7H,1-2H3/t7-/m1/s1
InChIKeyFLELXSOKUUPTHA-SSDOTTSWSA-N
XLogP3.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-chlorophenyl)butan-2-one
CID 21269944
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633
3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione
CID 11557749
1-(4-chlorophenyl)-1-sulfanylpropan-2-one
CID 163571733
(2S)-2-(4-chlorophenyl)-N-methylpropanamide
CID 143748208
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
3-(6-chloro-3-pyridinyl)butan-2-one
CID 59396961
3-(4-phenylphenyl)butan-2-one
CID 66468835
3-[4-(deuteriomethyl)phenyl]butan-2-one
CID 59881468
2-(4-chlorophenyl)-N'-methylpropanehydrazide
CID 116846979
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)butan-2-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)butan-2-one (CID 94841773) is (3S)-3-(4-chlorophenyl)butan-2-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)butan-2-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)butan-2-one is CC(=O)[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)butan-2-one?
The InChIKey is FLELXSOKUUPTHA-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H11ClO/c1-7(8(2)12)9-3-5-10(11)6-4-9/h3-7H,1-2H3/t7-/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)butan-2-one?
(3S)-3-(4-chlorophenyl)butan-2-one has a molecular weight of 182.65 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)butan-2-one is sourced from PubChem (CID 94841773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).