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

C10H18O5S — CID 87691598

IUPAC2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate
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
InChIKeyNPQKXOHEEZVFBU-UHFFFAOYSA-N
MW250.32 g/mol
LogP-1.77
Rot. Bonds4

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

2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate (PubChem CID 87691598) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate.

Molecular Properties

Compound Name2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate
PubChem CID87691598
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate
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
InChIKeyNPQKXOHEEZVFBU-UHFFFAOYSA-N
XLogP-1.77
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate?
The IUPAC name of 2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate (CID 87691598) is 2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate.
What is the SMILES notation for 2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate?
The canonical SMILES for 2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate is C[S+](C)C(C(=O)[O-])(C1CCCO1)C(C)(O)O.
What is the InChIKey of 2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate?
The InChIKey is NPQKXOHEEZVFBU-UHFFFAOYSA-N. 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.
What are the key properties of 2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate?
2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate has a molecular weight of 250.32 g/mol, XLogP of -1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethylsulfonio-3,3-dihydroxy-2-(oxolan-2-yl)butanoate is sourced from PubChem (CID 87691598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).