2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid

C12H20O4S — CID 117169160

IUPAC2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(CC2CCCCS2)OCC(CC(=O)O)O1
InChIInChI=1S/C12H20O4S/c1-12(7-10-4-2-3-5-17-10)15-8-9(16-12)6-11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeySUWPQYHCIPOAON-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.27
Rot. Bonds4

About 2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid

2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117169160) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID117169160
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(CC2CCCCS2)OCC(CC(=O)O)O1
InChIInChI=1S/C12H20O4S/c1-12(7-10-4-2-3-5-17-10)15-8-9(16-12)6-11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeySUWPQYHCIPOAON-UHFFFAOYSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-methyl-2-(2-methylpropyl)-1,3-dioxolan-4-yl]acetic acid
CID 117169750
2-(2-cyclohexyl-2-methyl-1,3-dioxolan-4-yl)acetic acid
CID 117170091
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
3-[2-methyl-2-(thian-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
CID 117169295
2-[2-methyl-2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid
CID 117169668
3-[2-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117169204
3-(thian-2-ylmethyl)but-3-enoic acid
CID 117268691
2,4-dimethyl-2-(thian-2-ylmethyl)-1,3-oxazolidine
CID 117228054
methyl 2-(thian-2-yl)acetate
CID 89356872
2-[2-methyl-2-(thian-2-yl)-1,3-dioxolan-4-yl]ethanol
CID 117168937
2-methyl-2-(thian-2-ylmethyl)-1,3-oxazolidine
CID 117227333
2-[2-[(2-methoxyphenyl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117169594

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid (CID 117169160) is 2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid is CC1(CC2CCCCS2)OCC(CC(=O)O)O1.
What is the InChIKey of 2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is SUWPQYHCIPOAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-12(7-10-4-2-3-5-17-10)15-8-9(16-12)6-11(13)14/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid?
2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 260.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-(thian-2-ylmethyl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117169160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).