tert-butyl (2S)-2-methyl-3-sulfanylpropanoate

C8H16O2S — CID 22860483

IUPACtert-butyl (2S)-2-methyl-3-sulfanylpropanoate
SMILESC[C@H](CS)C(=O)OC(C)(C)C
InChIInChI=1S/C8H16O2S/c1-6(5-11)7(9)10-8(2,3)4/h6,11H,5H2,1-4H3/t6-/m1/s1
InChIKeyABAKQOZUEHHXFA-ZCFIWIBFSA-N
MW176.28 g/mol
LogP1.89
Rot. Bonds2

About tert-butyl (2S)-2-methyl-3-sulfanylpropanoate

tert-butyl (2S)-2-methyl-3-sulfanylpropanoate (PubChem CID 22860483) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-3-sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-3-sulfanylpropanoate
PubChem CID22860483
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Nametert-butyl (2S)-2-methyl-3-sulfanylpropanoate
SMILESC[C@H](CS)C(=O)OC(C)(C)C
InChIInChI=1S/C8H16O2S/c1-6(5-11)7(9)10-8(2,3)4/h6,11H,5H2,1-4H3/t6-/m1/s1
InChIKeyABAKQOZUEHHXFA-ZCFIWIBFSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2,4,4-trimethylpentanoate
CID 89244409
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
tert-butyl (2S)-4-hydrazinyl-2-methylbutanoate
CID 118703214
tert-butyl 3-(tert-butylamino)-2-methylpropanoate
CID 46318602
tert-butyl 2-methyl-3-oxopentanoate
CID 11412794
tert-butyl 4-hydrazinyl-2-methylbutanoate;hydrochloride
CID 118703211
ditert-butyl 2-(sulfanylmethyl)pentanedioate
CID 54099863
tert-butyl 2-methyl-5-(methylamino)pentanoate
CID 174255913
ditert-butyl 2-methyl-5-propylhexanedioate
CID 175603524
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S)-2-bromopropanoate
CID 12882378

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-3-sulfanylpropanoate?
The IUPAC name of tert-butyl (2S)-2-methyl-3-sulfanylpropanoate (CID 22860483) is tert-butyl (2S)-2-methyl-3-sulfanylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-3-sulfanylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-methyl-3-sulfanylpropanoate is C[C@H](CS)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-3-sulfanylpropanoate?
The InChIKey is ABAKQOZUEHHXFA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H16O2S/c1-6(5-11)7(9)10-8(2,3)4/h6,11H,5H2,1-4H3/t6-/m1/s1.
What are the key properties of tert-butyl (2S)-2-methyl-3-sulfanylpropanoate?
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate has a molecular weight of 176.28 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-3-sulfanylpropanoate is sourced from PubChem (CID 22860483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).