methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate

C12H22O4S — CID 134930714

IUPACmethyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
SMILESCC[C@@H](C(=O)SC(C)(C)C)[C@](C)(O)C(=O)OC
InChIInChI=1S/C12H22O4S/c1-7-8(9(13)17-11(2,3)4)12(5,15)10(14)16-6/h8,15H,7H2,1-6H3/t8-,12-/m0/s1
InChIKeySWDPYXAVXRQPDA-UFBFGSQYSA-N
MW262.37 g/mol
LogP1.99
Rot. Bonds4

About methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate

methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate (PubChem CID 134930714) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
PubChem CID134930714
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Namemethyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate
SMILESCC[C@@H](C(=O)SC(C)(C)C)[C@](C)(O)C(=O)OC
InChIInChI=1S/C12H22O4S/c1-7-8(9(13)17-11(2,3)4)12(5,15)10(14)16-6/h8,15H,7H2,1-6H3/t8-,12-/m0/s1
InChIKeySWDPYXAVXRQPDA-UFBFGSQYSA-N
XLogP1.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-methyl 2-(1-(tert-butylthiocarbonyl)cyclopropyl)-2-hydroxypropanoate
CID 24747141
methyl (2S,3S)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 10890270
methyl (2R,3S)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 10922899
methyl (2S)-4-tert-butylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate
CID 11009890
ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate
CID 11414719
methyl (2S)-4-ethylsulfanyl-2-hydroxy-4-oxo-2-propan-2-ylbutanoate
CID 15626370
Methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 85304142
methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958217
methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958218
methyl (2S,3R)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958219
methyl (2S,3S)-3-ethylsulfanylcarbonyl-2-hydroxy-2,5-dimethylhexanoate
CID 100958224
methyl (2S)-4-tert-butylsulfanyl-2-ethyl-2-hydroxy-4-oxobutanoate
CID 102427237

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate?
The IUPAC name of methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate (CID 134930714) is methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate is CC[C@@H](C(=O)SC(C)(C)C)[C@](C)(O)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate?
The InChIKey is SWDPYXAVXRQPDA-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-7-8(9(13)17-11(2,3)4)12(5,15)10(14)16-6/h8,15H,7H2,1-6H3/t8-,12-/m0/s1.
What are the key properties of methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate?
methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate has a molecular weight of 262.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-2-methylpentanoate is sourced from PubChem (CID 134930714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).