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

C10H19O5S+ — CID 87691599

IUPAC[1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium
SMILESC[S+](C)C(C(=O)O)(C1CCCO1)C(C)(O)O
InChIInChI=1S/C10H18O5S/c1-9(13,14)10(8(11)12,16(2)3)7-5-4-6-15-7/h7,13-14H,4-6H2,1-3H3/p+1
InChIKeyNPQKXOHEEZVFBU-UHFFFAOYSA-O
MW251.32 g/mol
LogP-0.43
Rot. Bonds4

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

[1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium (PubChem CID 87691599) has the molecular formula C10H19O5S+ and a molecular weight of 251.32 g/mol. Its IUPAC name is [1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium.

Molecular Properties

Compound Name[1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium
PubChem CID87691599
Molecular FormulaC10H19O5S+
Molecular Weight251.32 g/mol
Exact Mass251.09
IUPAC Name[1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium
SMILESC[S+](C)C(C(=O)O)(C1CCCO1)C(C)(O)O
InChIInChI=1S/C10H18O5S/c1-9(13,14)10(8(11)12,16(2)3)7-5-4-6-15-7/h7,13-14H,4-6H2,1-3H3/p+1
InChIKeyNPQKXOHEEZVFBU-UHFFFAOYSA-O
XLogP-0.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-Octanoyloxythiolane-3-carboxylic acid
CID 18952901
4-Decanoyloxythiolane-3-carboxylic acid
CID 18952922
3-Heptoxythiolane-2-carboxylic acid
CID 18952931
3-Decanoyloxythiolane-2-carboxylic acid
CID 18952971
3-Octanoyloxythiolane-2-carboxylic acid
CID 18952983
4-Heptoxythiolane-3-carboxylic acid
CID 18952998
3-Heptanoyloxythiolane-2-carboxylic acid
CID 18953031
3-Nonanoyloxythiolane-2-carboxylic acid
CID 18953038
4-Heptanoyloxythiolane-3-carboxylic acid
CID 18953091
2-Dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate
CID 87691598
2-Dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate
CID 87691602
(3R,5R)-3-[(1S)-1-hydroxyoctyl]-5-methyl-3-methylsulfanyloxolan-2-one
CID 10880315

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium?
The IUPAC name of [1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium (CID 87691599) is [1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium.
What is the SMILES notation for [1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium?
The canonical SMILES for [1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium is C[S+](C)C(C(=O)O)(C1CCCO1)C(C)(O)O.
What is the InChIKey of [1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium?
The InChIKey is NPQKXOHEEZVFBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18O5S/c1-9(13,14)10(8(11)12,16(2)3)7-5-4-6-15-7/h7,13-14H,4-6H2,1-3H3/p+1.
What are the key properties of [1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium?
[1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium has a molecular weight of 251.32 g/mol, XLogP of -0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2,2-dihydroxy-1-(oxolan-2-yl)propyl]-dimethylsulfanium is sourced from PubChem (CID 87691599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).