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

C8H10O4S — CID 122691124

IUPAC3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
SMILESCC(=O)SC1COCC=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)
InChIKeyNRVXAFTVBPEQDY-UHFFFAOYSA-N
MW202.23 g/mol
LogP0.68
Rot. Bonds2

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

3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid (PubChem CID 122691124) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid.

Molecular Properties

Compound Name3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
PubChem CID122691124
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
SMILESCC(=O)SC1COCC=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)
InChIKeyNRVXAFTVBPEQDY-UHFFFAOYSA-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

5-(3-Butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid
CID 57032207
(3S)-3-ethylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 67328482
2-Methylsulfanyl-2-(2-oxopyran-3-yl)acetic acid
CID 68147840
ethyl (3S)-3-(acetylsulfanyl)-3,6-dihydro-2H-pyran-4-carboxylate
CID 86676957
(3S)-3-acetylsulfanyl-2-ethyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 87358937
(E)-5-(3-butylsulfanyl-2-methylpropanoyl)oxy-2-methylpent-2-enoic acid
CID 88631619
(3S)-3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 89248975
(3S)-3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 89248977
(E)-2-methyl-3-(1,4-oxathian-2-yl)prop-2-enoic acid
CID 89261949
ethyl 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylate
CID 122669031
3-sulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid
CID 122691125
1-hydroxy-1H-thieno[3,4-c]pyran-4,6-dione
CID 141699417

Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The IUPAC name of 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid (CID 122691124) is 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid.
What is the SMILES notation for 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The canonical SMILES for 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid is CC(=O)SC1COCC=C1C(=O)O.
What is the InChIKey of 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
The InChIKey is NRVXAFTVBPEQDY-UHFFFAOYSA-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).
What are the key properties of 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid?
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 3-acetylsulfanyl-3,6-dihydro-2H-pyran-4-carboxylic acid is sourced from PubChem (CID 122691124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).