methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate

C8H14O4S — CID 14680663

IUPACmethyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate
SMILESCCSC(=O)[C@@](C)(CO)C(=O)OC
InChIInChI=1S/C8H14O4S/c1-4-13-7(11)8(2,5-9)6(10)12-3/h9H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyJRHYDYQOPCBGSD-QMMMGPOBSA-N
MW206.26 g/mol
LogP0.44
Rot. Bonds4

About methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate

methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate (PubChem CID 14680663) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate
PubChem CID14680663
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Namemethyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate
SMILESCCSC(=O)[C@@](C)(CO)C(=O)OC
InChIInChI=1S/C8H14O4S/c1-4-13-7(11)8(2,5-9)6(10)12-3/h9H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyJRHYDYQOPCBGSD-QMMMGPOBSA-N
XLogP0.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.44
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

Dimethyl 2-(tert-butylsulfanylmethyl)-2-methylpropanedioate
CID 11032236
(2R)-2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 11085717
Ethyl 6-(hydroxymethyl)-1,4-dithiepane-6-carboxylate
CID 373721
Diethyl [(2-hydroxyethyl)sulfanyl]propanedioate
CID 145713981
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
2-(Acetyloxymethyl)-3-acetylsulfanylpropanoic acid
CID 23336170
2-(Acetylsulfanylmethyl)-3-hydroxypropanoic acid
CID 23336222
2-(1,3-Dithiolan-2-yl)-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 57275706
2-(Tert-butylsulfanylmethyl)propanedioic acid
CID 58480758
2-(2-Hydroxy-ethylsulfanylcarbonyl)-2-methyl-propionic acid-tert-butyl ester
CID 59137245
2-(Tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 85374141

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate?
The IUPAC name of methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate (CID 14680663) is methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate is CCSC(=O)[C@@](C)(CO)C(=O)OC.
What is the InChIKey of methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate?
The InChIKey is JRHYDYQOPCBGSD-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14O4S/c1-4-13-7(11)8(2,5-9)6(10)12-3/h9H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate?
methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate has a molecular weight of 206.26 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-ethylsulfanyl-2-(hydroxymethyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 14680663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).