1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one

C12H15ClO3S — CID 21442399

IUPAC1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one
SMILESCC(C)C(=O)CC(O)Oc1ccc(Cl)cc1S
InChIInChI=1S/C12H15ClO3S/c1-7(2)9(14)6-12(15)16-10-4-3-8(13)5-11(10)17/h3-5,7,12,15,17H,6H2,1-2H3
InChIKeyKTEXAVONVZPQKM-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.94
Rot. Bonds5

About 1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one

1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one (PubChem CID 21442399) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one
PubChem CID21442399
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one
SMILESCC(C)C(=O)CC(O)Oc1ccc(Cl)cc1S
InChIInChI=1S/C12H15ClO3S/c1-7(2)9(14)6-12(15)16-10-4-3-8(13)5-11(10)17/h3-5,7,12,15,17H,6H2,1-2H3
InChIKeyKTEXAVONVZPQKM-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(difluoromethoxy)benzenethiol
CID 130775302
1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
CID 79396132
1-(2,4-dichlorophenoxy)propan-1-ol
CID 3017057
1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
CID 78949293
5-chloro-2-ethoxybenzenethiol
CID 91656523
1-(4-chloro-2-methylphenoxy)-4-methylpentan-3-one
CID 92931875
2-[4-chloro-2-(hydroxymethyl)phenoxy]propanamide
CID 43141884
1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one
CID 114968584
(3R)-3-(2-bromo-4-chlorophenoxy)butanoic acid
CID 103547713
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one
CID 63548794
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one?
The IUPAC name of 1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one (CID 21442399) is 1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one.
What is the SMILES notation for 1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one?
The canonical SMILES for 1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one is CC(C)C(=O)CC(O)Oc1ccc(Cl)cc1S.
What is the InChIKey of 1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one?
The InChIKey is KTEXAVONVZPQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-7(2)9(14)6-12(15)16-10-4-3-8(13)5-11(10)17/h3-5,7,12,15,17H,6H2,1-2H3.
What are the key properties of 1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one?
1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one has a molecular weight of 274.77 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-sulfanylphenoxy)-1-hydroxy-4-methylpentan-3-one is sourced from PubChem (CID 21442399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).