(E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate

C5H9O2S- — CID 154603748

IUPAC(E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate
SMILESCSCC/C(O)=C\[O-]
InChIInChI=1S/C5H10O2S/c1-8-3-2-5(7)4-6/h4,6-7H,2-3H2,1H3/p-1/b5-4+
InChIKeyXFXIAWIIQNFBHA-SNAWJCMRSA-M
MW133.19 g/mol
LogP0.50
Rot. Bonds3

About (E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate

(E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate (PubChem CID 154603748) has the molecular formula C5H9O2S- and a molecular weight of 133.19 g/mol. Its IUPAC name is (E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate.

Molecular Properties

Compound Name(E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate
PubChem CID154603748
Molecular FormulaC5H9O2S-
Molecular Weight133.19 g/mol
Exact Mass133.03
IUPAC Name(E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate
SMILESCSCC/C(O)=C\[O-]
InChIInChI=1S/C5H10O2S/c1-8-3-2-5(7)4-6/h4,6-7H,2-3H2,1H3/p-1/b5-4+
InChIKeyXFXIAWIIQNFBHA-SNAWJCMRSA-M
XLogP0.50
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

sodium 4-methylsulfanyl-2-oxobutan-1-olate
CID 87390153
3-methylsulfanylpropanethioamide
CID 22932675
2-[[2-(3-methylsulfanylpropanoylamino)acetyl]amino]acetic acid
CID 43387642
sodium;hydride;4-methylsulfanylbutan-2-one
CID 175274491
3-(2-methylsulfanylethoxy)propanoic acid
CID 127003779
(E)-3-methyl-6-methylsulfanylhex-2-ene
CID 87187682
2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid
CID 174464302
butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
CID 175175078
5-aminopentanoic acid;4-methylsulfanylbutanoic acid
CID 170707208
2-ethylsulfanyl-4-methylsulfanylbut-1-ene
CID 154181892
ethane;N-methyl-3-methylsulfanylpropanamide
CID 143646682
5-(3-methylsulfanylpropylamino)pentanoic acid
CID 103251996

Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate?
The IUPAC name of (E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate (CID 154603748) is (E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate.
What is the SMILES notation for (E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate?
The canonical SMILES for (E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate is CSCC/C(O)=C\[O-].
What is the InChIKey of (E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate?
The InChIKey is XFXIAWIIQNFBHA-SNAWJCMRSA-M. The full InChI is InChI=1S/C5H10O2S/c1-8-3-2-5(7)4-6/h4,6-7H,2-3H2,1H3/p-1/b5-4+.
What are the key properties of (E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate?
(E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate has a molecular weight of 133.19 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-4-methylsulfanylbut-1-en-1-olate is sourced from PubChem (CID 154603748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).