[2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate

C19H28O5S — CID 122413807

IUPAC[2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)SCC(C)c1ccccc1
InChIInChI=1S/C19H28O5S/c1-5-19(3,4)17(21)23-11-16(20)12-24-18(22)25-13-14(2)15-9-7-6-8-10-15/h6-10,14,16,20H,5,11-13H2,1-4H3
InChIKeyQKFZMSVUFPDXPK-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.00
Rot. Bonds9

About [2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate

[2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate (PubChem CID 122413807) has the molecular formula C19H28O5S and a molecular weight of 368.50 g/mol. Its IUPAC name is [2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate
PubChem CID122413807
Molecular FormulaC19H28O5S
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Name[2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)SCC(C)c1ccccc1
InChIInChI=1S/C19H28O5S/c1-5-19(3,4)17(21)23-11-16(20)12-24-18(22)25-13-14(2)15-9-7-6-8-10-15/h6-10,14,16,20H,5,11-13H2,1-4H3
InChIKeyQKFZMSVUFPDXPK-UHFFFAOYSA-N
XLogP4.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 59319740
butan-2-ylbenzene;2,2-dimethylbutanoic acid;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 157231105
(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
CID 140925910
[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate
CID 58455685
butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158943986
[3-(3-bromophenoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 59017839
[3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 155624591
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 162488757
4-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylcyclobutane-1,2,3-tricarboxylic acid
CID 21045150
[2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate
CID 155607334
2,3-dihydroxypropyl 2,2,3,3,6-pentamethyl-5-phenylheptanoate
CID 71052726

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate (CID 122413807) is [2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(O)COC(=O)SCC(C)c1ccccc1.
What is the InChIKey of [2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate?
The InChIKey is QKFZMSVUFPDXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5S/c1-5-19(3,4)17(21)23-11-16(20)12-24-18(22)25-13-14(2)15-9-7-6-8-10-15/h6-10,14,16,20H,5,11-13H2,1-4H3.
What are the key properties of [2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate?
[2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate has a molecular weight of 368.50 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-phenylpropylsulfanylcarbonyloxy)propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 122413807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).