S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate

C7H14O2S — CID 59125071

IUPACS-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate
SMILESCC[C@@H](O)[C@H](C)C(=O)SC
InChIInChI=1S/C7H14O2S/c1-4-6(8)5(2)7(9)10-3/h5-6,8H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyBKSYYISEJYKFEK-NTSWFWBYSA-N
MW162.25 g/mol
LogP1.28
Rot. Bonds3

About S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate

S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate (PubChem CID 59125071) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate.

Molecular Properties

Compound NameS-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate
PubChem CID59125071
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC NameS-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate
SMILESCC[C@@H](O)[C@H](C)C(=O)SC
InChIInChI=1S/C7H14O2S/c1-4-6(8)5(2)7(9)10-3/h5-6,8H,4H2,1-3H3/t5-,6+/m0/s1
InChIKeyBKSYYISEJYKFEK-NTSWFWBYSA-N
XLogP1.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate?
The IUPAC name of S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate (CID 59125071) is S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate.
What is the SMILES notation for S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate?
The canonical SMILES for S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate is CC[C@@H](O)[C@H](C)C(=O)SC.
What is the InChIKey of S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate?
The InChIKey is BKSYYISEJYKFEK-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-6(8)5(2)7(9)10-3/h5-6,8H,4H2,1-3H3/t5-,6+/m0/s1.
What are the key properties of S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate?
S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate has a molecular weight of 162.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate is sourced from PubChem (CID 59125071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).