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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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).