methyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate

C12H20O4S — CID 24747141

IUPACmethyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate
SMILESCOC(=O)[C@@](C)(O)C1(C(=O)SC(C)(C)C)CC1
InChIInChI=1S/C12H20O4S/c1-10(2,3)17-9(14)12(6-7-12)11(4,15)8(13)16-5/h15H,6-7H2,1-5H3/t11-/m1/s1
InChIKeyCDMURCZHWMGRBZ-LLVKDONJSA-N
MW260.35 g/mol
LogP1.75
Rot. Bonds3

About methyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate

methyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate (PubChem CID 24747141) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is methyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate
PubChem CID24747141
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Namemethyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate
SMILESCOC(=O)[C@@](C)(O)C1(C(=O)SC(C)(C)C)CC1
InChIInChI=1S/C12H20O4S/c1-10(2,3)17-9(14)12(6-7-12)11(4,15)8(13)16-5/h15H,6-7H2,1-5H3/t11-/m1/s1
InChIKeyCDMURCZHWMGRBZ-LLVKDONJSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate (CID 24747141) is methyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate is COC(=O)[C@@](C)(O)C1(C(=O)SC(C)(C)C)CC1.
What is the InChIKey of methyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate?
The InChIKey is CDMURCZHWMGRBZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20O4S/c1-10(2,3)17-9(14)12(6-7-12)11(4,15)8(13)16-5/h15H,6-7H2,1-5H3/t11-/m1/s1.
What are the key properties of methyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate?
methyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate has a molecular weight of 260.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1-tert-butylsulfanylcarbonylcyclopropyl)-2-hydroxypropanoate is sourced from PubChem (CID 24747141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).