2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate

C10H18O5S — CID 87691602

IUPAC2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate
SMILESC[S+](C)C(C(=O)[O-])(C(O)CO)C1CCCO1
InChIInChI=1S/C10H18O5S/c1-16(2)10(9(13)14,7(12)6-11)8-4-3-5-15-8/h7-8,11-12H,3-6H2,1-2H3
InChIKeyOEPSKFMROUNNIL-UHFFFAOYSA-N
MW250.32 g/mol
LogP-2.11
Rot. Bonds5

About 2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate

2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate (PubChem CID 87691602) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate.

Molecular Properties

Compound Name2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate
PubChem CID87691602
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate
SMILESC[S+](C)C(C(=O)[O-])(C(O)CO)C1CCCO1
InChIInChI=1S/C10H18O5S/c1-16(2)10(9(13)14,7(12)6-11)8-4-3-5-15-8/h7-8,11-12H,3-6H2,1-2H3
InChIKeyOEPSKFMROUNNIL-UHFFFAOYSA-N
XLogP-2.11
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-[(1R)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
CID 11098823
(3S,4S)-3-[(1S)-3-(1,3-dithian-2-yl)-1-hydroxy-3-methylbutyl]-4-hydroxyoxolan-2-one
CID 11023182
2-Dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate
CID 87691598
Tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate
CID 161289680
(3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one
CID 10880315
(3R,5R)-3-[(1R)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one
CID 11000264
[1-Carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium
CID 87691599
[1-Carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium
CID 87691603
(3S)-3-[(1R)-1-hydroxyoctyl]-3-methylsulfanyloxolan-2-one
CID 101585449
(3S)-3-[(1R)-1-hydroxy-3-methylbutyl]-3-methylsulfanyloxolan-2-one
CID 101585450
Butyl 4-hydroxy-4-(thiolan-3-yl)butanoate
CID 107133429
Propyl 4-hydroxy-4-(thiolan-3-yl)butanoate
CID 107133430

Frequently Asked Questions

What is the IUPAC name of 2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate?
The IUPAC name of 2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate (CID 87691602) is 2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate.
What is the SMILES notation for 2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate?
The canonical SMILES for 2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate is C[S+](C)C(C(=O)[O-])(C(O)CO)C1CCCO1.
What is the InChIKey of 2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate?
The InChIKey is OEPSKFMROUNNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-16(2)10(9(13)14,7(12)6-11)8-4-3-5-15-8/h7-8,11-12H,3-6H2,1-2H3.
What are the key properties of 2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate?
2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate has a molecular weight of 250.32 g/mol, XLogP of -2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate is sourced from PubChem (CID 87691602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).