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

C11H18O4S — CID 117168668

IUPAC2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(CC2CCSCC2)O1
InChIInChI=1S/C11H18O4S/c12-10(13)6-9-7-14-11(15-9)5-8-1-3-16-4-2-8/h8-9,11H,1-7H2,(H,12,13)
InChIKeyRQAXSVYCCZIODP-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.74
Rot. Bonds4

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

2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168668) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168668
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1COC(CC2CCSCC2)O1
InChIInChI=1S/C11H18O4S/c12-10(13)6-9-7-14-11(15-9)5-8-1-3-16-4-2-8/h8-9,11H,1-7H2,(H,12,13)
InChIKeyRQAXSVYCCZIODP-UHFFFAOYSA-N
XLogP1.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid (CID 117168668) is 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid is O=C(O)CC1COC(CC2CCSCC2)O1.
What is the InChIKey of 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is RQAXSVYCCZIODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c12-10(13)6-9-7-14-11(15-9)5-8-1-3-16-4-2-8/h8-9,11H,1-7H2,(H,12,13).
What are the key properties of 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid?
2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 246.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).