deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate

C17H26O4S — CID 159960691

IUPACdeuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate
SMILESCC[C@](C)(OC(=O)COC(C)C)C(=O)c1ccc(SC)cc1.[H][2H]
InChIInChI=1S/C17H24O4S.H2/c1-6-17(4,21-15(18)11-20-12(2)3)16(19)13-7-9-14(22-5)10-8-13;/h7-10,12H,6,11H2,1-5H3;1H/t17-;/m0./s1/i;1+1
InChIKeyODHAQTUBSKOIAR-DJYNPGMBSA-N
MW327.46 g/mol
LogP3.97
Rot. Bonds8

About deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate

deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate (PubChem CID 159960691) has the molecular formula C17H26O4S and a molecular weight of 327.46 g/mol. Its IUPAC name is deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate.

Molecular Properties

Compound Namedeuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate
PubChem CID159960691
Molecular FormulaC17H26O4S
Molecular Weight327.46 g/mol
Exact Mass327.16
IUPAC Namedeuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate
SMILESCC[C@](C)(OC(=O)COC(C)C)C(=O)c1ccc(SC)cc1.[H][2H]
InChIInChI=1S/C17H24O4S.H2/c1-6-17(4,21-15(18)11-20-12(2)3)16(19)13-7-9-14(22-5)10-8-13;/h7-10,12H,6,11H2,1-5H3;1H/t17-;/m0./s1/i;1+1
InChIKeyODHAQTUBSKOIAR-DJYNPGMBSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate with MolForge

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Related Compounds

[(2S)-2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate
CID 11360278
2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 82165003
3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 116918376
2-(4-methylpentan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone
CID 43799096
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987
[2-methyl-1-(4-methylsulfonylphenyl)-1-oxobutan-2-yl] 2-chloroacetate
CID 22114231
N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide
CID 90160053
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone
CID 102722519
2-bromo-1-(4-methylsulfanylphenyl)butan-1-one
CID 54032357
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
[3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite
CID 20695859

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate?
The IUPAC name of deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate (CID 159960691) is deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate.
What is the SMILES notation for deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate?
The canonical SMILES for deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate is CC[C@](C)(OC(=O)COC(C)C)C(=O)c1ccc(SC)cc1.[H][2H].
What is the InChIKey of deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate?
The InChIKey is ODHAQTUBSKOIAR-DJYNPGMBSA-N. The full InChI is InChI=1S/C17H24O4S.H2/c1-6-17(4,21-15(18)11-20-12(2)3)16(19)13-7-9-14(22-5)10-8-13;/h7-10,12H,6,11H2,1-5H3;1H/t17-;/m0./s1/i;1+1.
What are the key properties of deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate?
deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate has a molecular weight of 327.46 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;[(2S)-2-methyl-1-(4-methylsulfanylphenyl)-1-oxobutan-2-yl] 2-propan-2-yloxyacetate is sourced from PubChem (CID 159960691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).