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

C12H20O4S — CID 117168706

IUPAC3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(CC2CCSCC2)O1
InChIInChI=1S/C12H20O4S/c13-11(14)2-1-10-8-15-12(16-10)7-9-3-5-17-6-4-9/h9-10,12H,1-8H2,(H,13,14)
InChIKeyLBGYGONKHPHMLS-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.13
Rot. Bonds5

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

3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168706) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168706
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(CC2CCSCC2)O1
InChIInChI=1S/C12H20O4S/c13-11(14)2-1-10-8-15-12(16-10)7-9-3-5-17-6-4-9/h9-10,12H,1-8H2,(H,13,14)
InChIKeyLBGYGONKHPHMLS-UHFFFAOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1,1-Dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168410
3-[2-(Thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168412
3-[2-Methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168413
2-[2-(Thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168472
3-[2-(Oxan-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168506
3-[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168508
3-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168509
3-[2-(Thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168510
3-[2-Methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168511
3-[2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117168606
3-[2-(Thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168608
3-[2-Methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168609

Frequently Asked Questions

What is the IUPAC name of 3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid (CID 117168706) is 3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid is O=C(O)CCC1COC(CC2CCSCC2)O1.
What is the InChIKey of 3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is LBGYGONKHPHMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c13-11(14)2-1-10-8-15-12(16-10)7-9-3-5-17-6-4-9/h9-10,12H,1-8H2,(H,13,14).
What are the key properties of 3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid?
3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 260.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).