2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid

C11H18O4S2 — CID 130337784

IUPAC2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
SMILESCC1COC(C(=O)O)(C2SCCS2)C(C)C1O
InChIInChI=1S/C11H18O4S2/c1-6-5-15-11(9(13)14,7(2)8(6)12)10-16-3-4-17-10/h6-8,10,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyUETJLRDLXRNXGJ-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.28
Rot. Bonds2

About 2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid

2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid (PubChem CID 130337784) has the molecular formula C11H18O4S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
PubChem CID130337784
Molecular FormulaC11H18O4S2
Molecular Weight278.40 g/mol
Exact Mass278.06
IUPAC Name2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
SMILESCC1COC(C(=O)O)(C2SCCS2)C(C)C1O
InChIInChI=1S/C11H18O4S2/c1-6-5-15-11(9(13)14,7(2)8(6)12)10-16-3-4-17-10/h6-8,10,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyUETJLRDLXRNXGJ-UHFFFAOYSA-N
XLogP1.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid?
The IUPAC name of 2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid (CID 130337784) is 2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid.
What is the SMILES notation for 2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid?
The canonical SMILES for 2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid is CC1COC(C(=O)O)(C2SCCS2)C(C)C1O.
What is the InChIKey of 2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid?
The InChIKey is UETJLRDLXRNXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S2/c1-6-5-15-11(9(13)14,7(2)8(6)12)10-16-3-4-17-10/h6-8,10,12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid?
2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid has a molecular weight of 278.40 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid is sourced from PubChem (CID 130337784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).