2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid

C9H10O5S — CID 14594795

IUPAC2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid
SMILESCOc1cc(CSCC(=O)O)oc(=O)c1
InChIInChI=1S/C9H10O5S/c1-13-6-2-7(14-9(12)3-6)4-15-5-8(10)11/h2-3H,4-5H2,1H3,(H,10,11)
InChIKeyKBLKEELIBFOADC-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.97
Rot. Bonds5

About 2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid

2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid (PubChem CID 14594795) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid
PubChem CID14594795
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid
SMILESCOc1cc(CSCC(=O)O)oc(=O)c1
InChIInChI=1S/C9H10O5S/c1-13-6-2-7(14-9(12)3-6)4-15-5-8(10)11/h2-3H,4-5H2,1H3,(H,10,11)
InChIKeyKBLKEELIBFOADC-UHFFFAOYSA-N
XLogP0.97
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one
CID 14594797
4-Methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one
CID 14594798
4-Methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one
CID 14594799
dimethyl (Z)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
CID 14594800
dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
CID 14594801
2-[(4-Methyl-6-oxopyran-2-yl)methylsulfanyl]acetic acid
CID 54465086
4-Hydroxy-6-methyl-3-methylthio-2-pyrone
CID 54725953
4-Hydroxy-6-methyl-3-propargylthio-2-pyrone
CID 54727674
4-Hydroxy-6-methyl-3-(2-methylsulfanylethylsulfanyl)pyran-2-one
CID 54727915
4-Hydroxy-3-isobutylthio-6-methyl-2-pyrone
CID 54730338
3-n-Hexylthio-4-hydroxy-6-methyl-2-pyrone
CID 54730468
3-Ethylthio-4-hydroxy-6-methyl-2-pyrone
CID 54731453

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid (CID 14594795) is 2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid is COc1cc(CSCC(=O)O)oc(=O)c1.
What is the InChIKey of 2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid?
The InChIKey is KBLKEELIBFOADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-13-6-2-7(14-9(12)3-6)4-15-5-8(10)11/h2-3H,4-5H2,1H3,(H,10,11).
What are the key properties of 2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid?
2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid has a molecular weight of 230.24 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 14594795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).