(5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one

C7H12O2S — CID 135172313

IUPAC(5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one
SMILESCCC1C(=O)S[C@H](C)C1O
InChIInChI=1S/C7H12O2S/c1-3-5-6(8)4(2)10-7(5)9/h4-6,8H,3H2,1-2H3/t4-,5?,6?/m1/s1
InChIKeyCRMHKUIMVIIRRQ-IISSFJTQSA-N
MW160.24 g/mol
LogP1.04
Rot. Bonds1

About (5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one

(5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one (PubChem CID 135172313) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is (5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one.

Molecular Properties

Compound Name(5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one
PubChem CID135172313
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name(5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one
SMILESCCC1C(=O)S[C@H](C)C1O
InChIInChI=1S/C7H12O2S/c1-3-5-6(8)4(2)10-7(5)9/h4-6,8H,3H2,1-2H3/t4-,5?,6?/m1/s1
InChIKeyCRMHKUIMVIIRRQ-IISSFJTQSA-N
XLogP1.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.04
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 (5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one?
The IUPAC name of (5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one (CID 135172313) is (5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one.
What is the SMILES notation for (5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one?
The canonical SMILES for (5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one is CCC1C(=O)S[C@H](C)C1O.
What is the InChIKey of (5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one?
The InChIKey is CRMHKUIMVIIRRQ-IISSFJTQSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-5-6(8)4(2)10-7(5)9/h4-6,8H,3H2,1-2H3/t4-,5?,6?/m1/s1.
What are the key properties of (5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one?
(5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one has a molecular weight of 160.24 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-ethyl-4-hydroxy-5-methylthiolan-2-one is sourced from PubChem (CID 135172313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).