2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid

C10H18O4S — CID 20771243

IUPAC2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid
SMILESCSCC1CC(CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C10H18O4S/c1-10(2)13-7(5-9(11)12)4-8(14-10)6-15-3/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyLGAJCJZFEOSSOL-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.73
Rot. Bonds4

About 2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid

2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid (PubChem CID 20771243) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid
PubChem CID20771243
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid
SMILESCSCC1CC(CC(=O)O)OC(C)(C)O1
InChIInChI=1S/C10H18O4S/c1-10(2)13-7(5-9(11)12)4-8(14-10)6-15-3/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyLGAJCJZFEOSSOL-UHFFFAOYSA-N
XLogP1.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Actinium;methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 20679571
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate
CID 59036962
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 59036964
2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 59036969
methyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 59996497
2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 59996498
2-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]acetic acid
CID 68348805
butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate
CID 88849466
Methyl 2-[6-[hydroxy(sulfanyl)methyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 20679572
2-[2,2-Dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 20771242
2-[2,2-Dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 20771244
2-[2,2-Dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
CID 20771245

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid (CID 20771243) is 2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid is CSCC1CC(CC(=O)O)OC(C)(C)O1.
What is the InChIKey of 2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid?
The InChIKey is LGAJCJZFEOSSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-10(2)13-7(5-9(11)12)4-8(14-10)6-15-3/h7-8H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid?
2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid has a molecular weight of 234.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 20771243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).