[2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate

C11H13O5PS-2 — CID 145166409

IUPAC[2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate
SMILESCC(C)(CC(=O)S)c1ccccc1OP(=O)([O-])[O-]
InChIInChI=1S/C11H15O5PS/c1-11(2,7-10(12)18)8-5-3-4-6-9(8)16-17(13,14)15/h3-6H,7H2,1-2H3,(H,12,18)(H2,13,14,15)/p-2
InChIKeyRFYWCRRFEWDRPY-UHFFFAOYSA-L
MW288.26 g/mol
LogP1.02
Rot. Bonds5

About [2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate

[2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate (PubChem CID 145166409) has the molecular formula C11H13O5PS-2 and a molecular weight of 288.26 g/mol. Its IUPAC name is [2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate.

Molecular Properties

Compound Name[2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate
PubChem CID145166409
Molecular FormulaC11H13O5PS-2
Molecular Weight288.26 g/mol
Exact Mass288.02
IUPAC Name[2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate
SMILESCC(C)(CC(=O)S)c1ccccc1OP(=O)([O-])[O-]
InChIInChI=1S/C11H15O5PS/c1-11(2,7-10(12)18)8-5-3-4-6-9(8)16-17(13,14)15/h3-6H,7H2,1-2H3,(H,12,18)(H2,13,14,15)/p-2
InChIKeyRFYWCRRFEWDRPY-UHFFFAOYSA-L
XLogP1.02
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methoxyethoxy)phenyl]-4-methylpentan-2-one
CID 113438517
4-(2-ethoxyphenyl)-4-methylpentan-2-one
CID 64717616
sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate
CID 158153918
3-methyl-3-[3-(phosphonooxymethyl)naphthalen-2-yl]butanethioic S-acid
CID 134479334
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
3-(2-acetyloxyphenyl)-3-methylbutanethioate
CID 140866918
S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate
CID 134472806
S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate
CID 145166399
sodium 3-[2-(cyclopropanecarbonyloxy)phenyl]-3-methylbutanethioate
CID 122589250
1-tert-butyl-2-dichlorophosphoryloxybenzene
CID 22751830
1-tert-butyl-2-[(2-tert-butylphenoxy)-chlorophosphoryl]oxybenzene
CID 15755466
dicesium;naphthalen-1-yl phosphate
CID 139842203

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate?
The IUPAC name of [2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate (CID 145166409) is [2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate.
What is the SMILES notation for [2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate?
The canonical SMILES for [2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate is CC(C)(CC(=O)S)c1ccccc1OP(=O)([O-])[O-].
What is the InChIKey of [2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate?
The InChIKey is RFYWCRRFEWDRPY-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H15O5PS/c1-11(2,7-10(12)18)8-5-3-4-6-9(8)16-17(13,14)15/h3-6H,7H2,1-2H3,(H,12,18)(H2,13,14,15)/p-2.
What are the key properties of [2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate?
[2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate has a molecular weight of 288.26 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate is sourced from PubChem (CID 145166409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).