(3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid

C10H14O4S — CID 87358937

IUPAC(3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid
SMILESCCC1OCC=C(C(=O)O)[C@@H]1SC(C)=O
InChIInChI=1S/C10H14O4S/c1-3-8-9(15-6(2)11)7(10(12)13)4-5-14-8/h4,8-9H,3,5H2,1-2H3,(H,12,13)/t8?,9-/m0/s1
InChIKeyRLKHIWAXEDJPJF-GKAPJAKFSA-N
MW230.28 g/mol
LogP1.45
Rot. Bonds3

About (3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid

(3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid (PubChem CID 87358937) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is (3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid
PubChem CID87358937
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name(3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid
SMILESCCC1OCC=C(C(=O)O)[C@@H]1SC(C)=O
InChIInChI=1S/C10H14O4S/c1-3-8-9(15-6(2)11)7(10(12)13)4-5-14-8/h4,8-9H,3,5H2,1-2H3,(H,12,13)/t8?,9-/m0/s1
InChIKeyRLKHIWAXEDJPJF-GKAPJAKFSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The IUPAC name of (3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid (CID 87358937) is (3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid.
What is the SMILES notation for (3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The canonical SMILES for (3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid is CCC1OCC=C(C(=O)O)[C@@H]1SC(C)=O.
What is the InChIKey of (3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The InChIKey is RLKHIWAXEDJPJF-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H14O4S/c1-3-8-9(15-6(2)11)7(10(12)13)4-5-14-8/h4,8-9H,3,5H2,1-2H3,(H,12,13)/t8?,9-/m0/s1.
What are the key properties of (3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
(3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid has a molecular weight of 230.28 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid is sourced from PubChem (CID 87358937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).