[1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium

C10H19O5S+ — CID 87691603

IUPAC[1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium
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/p+1
InChIKeyOEPSKFMROUNNIL-UHFFFAOYSA-O
MW251.32 g/mol
LogP-0.78
Rot. Bonds5

About [1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium

[1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium (PubChem CID 87691603) has the molecular formula C10H19O5S+ and a molecular weight of 251.32 g/mol. Its IUPAC name is [1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium.

Molecular Properties

Compound Name[1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium
PubChem CID87691603
Molecular FormulaC10H19O5S+
Molecular Weight251.32 g/mol
Exact Mass251.09
IUPAC Name[1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium
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/p+1
InChIKeyOEPSKFMROUNNIL-UHFFFAOYSA-O
XLogP-0.78
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
2-Dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate
CID 87691602
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
(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 [1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium?
The IUPAC name of [1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium (CID 87691603) is [1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium.
What is the SMILES notation for [1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium?
The canonical SMILES for [1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium is C[S+](C)C(C(=O)O)(C(O)CO)C1CCCO1.
What is the InChIKey of [1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium?
The InChIKey is OEPSKFMROUNNIL-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium?
[1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium has a molecular weight of 251.32 g/mol, XLogP of -0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2,3-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium is sourced from PubChem (CID 87691603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).