(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one

C10H10Cl2O2 — CID 101046383

IUPAC(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
SMILESCC(=O)C[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2O2/c1-6(13)4-10(14)7-2-3-8(11)9(12)5-7/h2-3,5,10,14H,4H2,1H3/t10-/m0/s1
InChIKeyKHZGWVCUAPPPEB-JTQLQIEISA-N
MW233.09 g/mol
LogP3.01
Rot. Bonds3

About (4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one

(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one (PubChem CID 101046383) has the molecular formula C10H10Cl2O2 and a molecular weight of 233.09 g/mol. Its IUPAC name is (4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one.

Molecular Properties

Compound Name(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
PubChem CID101046383
Molecular FormulaC10H10Cl2O2
Molecular Weight233.09 g/mol
Exact Mass232.01
IUPAC Name(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
SMILESCC(=O)C[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H10Cl2O2/c1-6(13)4-10(14)7-2-3-8(11)9(12)5-7/h2-3,5,10,14H,4H2,1H3/t10-/m0/s1
InChIKeyKHZGWVCUAPPPEB-JTQLQIEISA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dichlorophenyl)-4-(dimethylamino)butan-2-one
CID 116910574
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
CID 93049323
4-hydroxy-4-(3-methylphenyl)butan-2-one
CID 14268468
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol
CID 44537014
[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87402550
3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid
CID 110830643
3-amino-1-(3,4-dichlorophenyl)propan-1-ol;hydrochloride
CID 140626356
2-(4-chlorophenyl)-1-(3,4-dichlorophenyl)ethanol
CID 61080644
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
1-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)ethanol
CID 61081992

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one?
The IUPAC name of (4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one (CID 101046383) is (4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one.
What is the SMILES notation for (4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one?
The canonical SMILES for (4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one is CC(=O)C[C@H](O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one?
The InChIKey is KHZGWVCUAPPPEB-JTQLQIEISA-N. The full InChI is InChI=1S/C10H10Cl2O2/c1-6(13)4-10(14)7-2-3-8(11)9(12)5-7/h2-3,5,10,14H,4H2,1H3/t10-/m0/s1.
What are the key properties of (4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one?
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one has a molecular weight of 233.09 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one is sourced from PubChem (CID 101046383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).