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

C8H10O4S — CID 89248975

IUPAC(3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
SMILESCC(=O)S[C@@H]1COCC=C1C(=O)O
InChIInChI=1S/C8H10O4S/c1-5(9)13-7-4-12-3-2-6(7)8(10)11/h2,7H,3-4H2,1H3,(H,10,11)/t7-/m1/s1
InChIKeyNRVXAFTVBPEQDY-SSDOTTSWSA-N
MW202.23 g/mol
LogP0.68
Rot. Bonds2

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

(3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid (PubChem CID 89248975) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is (3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
PubChem CID89248975
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name(3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
SMILESCC(=O)S[C@@H]1COCC=C1C(=O)O
InChIInChI=1S/C8H10O4S/c1-5(9)13-7-4-12-3-2-6(7)8(10)11/h2,7H,3-4H2,1H3,(H,10,11)/t7-/m1/s1
InChIKeyNRVXAFTVBPEQDY-SSDOTTSWSA-N
XLogP0.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 89248977
1,4-dioxane;S-(2,5-dioxooxolan-3-yl) ethanethioate
CID 88706637
S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate
CID 10752419
1-(3-iodomorpholin-4-yl)ethanone
CID 140998826
(4R,6R)-6-hydroxy-4-methylcyclohexene-1-carboxylic acid
CID 45116545
S-[(3S)-2-oxopyrrolidin-3-yl] ethanethioate
CID 57017491
S-[(3S)-2-sulfanylidenepyrrolidin-3-yl] ethanethioate
CID 57090158
(5R)-5-acetyloxy-3-oxocyclopentene-1-carboxylic acid
CID 131142787
(3R)-4-[4-(methylsulfanylmethyl)benzoyl]morpholine-3-carboxylic acid
CID 124513267
4-(2-iodo-3-methylbenzoyl)morpholine-3-carboxamide
CID 113346648
2H-pyran-4,5,6-tricarboxylic acid
CID 18324278
N-(3,6-dihydro-2H-pyran-4-yl)acetamide
CID 70641339

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The IUPAC name of (3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid (CID 89248975) is (3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid.
What is the SMILES notation for (3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The canonical SMILES for (3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid is CC(=O)S[C@@H]1COCC=C1C(=O)O.
What is the InChIKey of (3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The InChIKey is NRVXAFTVBPEQDY-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H10O4S/c1-5(9)13-7-4-12-3-2-6(7)8(10)11/h2,7H,3-4H2,1H3,(H,10,11)/t7-/m1/s1.
What are the key properties of (3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
(3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid has a molecular weight of 202.23 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid is sourced from PubChem (CID 89248975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).