tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate

C11H20O4S — CID 59137245

IUPACtert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)C(=O)SCCO
InChIInChI=1S/C11H20O4S/c1-10(2,3)15-8(13)11(4,5)9(14)16-7-6-12/h12H,6-7H2,1-5H3
InChIKeyFJVRLRPNFKLDOL-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.61
Rot. Bonds4

About tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate

tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate (PubChem CID 59137245) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate
PubChem CID59137245
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Nametert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)C(=O)SCCO
InChIInChI=1S/C11H20O4S/c1-10(2,3)15-8(13)11(4,5)9(14)16-7-6-12/h12H,6-7H2,1-5H3
InChIKeyFJVRLRPNFKLDOL-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 11085717
Diethyl [(2-hydroxyethyl)sulfanyl]propanedioate
CID 145713981
ethyl (2S)-2-(3-hydroxypropylsulfanyl)-2-methyl-3-oxobutanoate
CID 166445642
methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate
CID 14680663
2-(Tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 11020826
(2S)-2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 11033138
Tert-butyl 3-(2-hydroxyethylsulfanyl)propanoate
CID 13627333
Tert-butyl 3-(2-hydroxyethylsulfanyl)-2-methylpropanoate
CID 18716557
2-(Tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 19860633
t-Butyl-tris[(2-hydroxyethyl)thiomethyl]acetate
CID 19936234
3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate
CID 22245216
3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate
CID 54467588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate (CID 59137245) is tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate is CC(C)(C)OC(=O)C(C)(C)C(=O)SCCO.
What is the InChIKey of tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate?
The InChIKey is FJVRLRPNFKLDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-10(2,3)15-8(13)11(4,5)9(14)16-7-6-12/h12H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate?
tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate has a molecular weight of 248.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxyethylsulfanyl)-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 59137245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).