methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate

C9H16O5S — CID 10704961

IUPACmethyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate
SMILESCOC(=O)[C@@H](O)[C@@H](O)C(=O)SC(C)(C)C
InChIInChI=1S/C9H16O5S/c1-9(2,3)15-8(13)6(11)5(10)7(12)14-4/h5-6,10-11H,1-4H3/t5-,6+/m0/s1
InChIKeyNPHVUSQFMWBLBF-NTSWFWBYSA-N
MW236.29 g/mol
LogP-0.06
Rot. Bonds3

About methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate

methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate (PubChem CID 10704961) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate
PubChem CID10704961
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Namemethyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate
SMILESCOC(=O)[C@@H](O)[C@@H](O)C(=O)SC(C)(C)C
InChIInChI=1S/C9H16O5S/c1-9(2,3)15-8(13)6(11)5(10)7(12)14-4/h5-6,10-11H,1-4H3/t5-,6+/m0/s1
InChIKeyNPHVUSQFMWBLBF-NTSWFWBYSA-N
XLogP-0.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate?
The IUPAC name of methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate (CID 10704961) is methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate.
What is the SMILES notation for methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate?
The canonical SMILES for methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate is COC(=O)[C@@H](O)[C@@H](O)C(=O)SC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate?
The InChIKey is NPHVUSQFMWBLBF-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-9(2,3)15-8(13)6(11)5(10)7(12)14-4/h5-6,10-11H,1-4H3/t5-,6+/m0/s1.
What are the key properties of methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate?
methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate has a molecular weight of 236.29 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-4-tert-butylsulfanyl-2,3-dihydroxy-4-oxobutanoate is sourced from PubChem (CID 10704961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).