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

C10H16O4S — CID 117168412

IUPAC3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(C2CCSC2)O1
InChIInChI=1S/C10H16O4S/c11-9(12)2-1-8-5-13-10(14-8)7-3-4-15-6-7/h7-8,10H,1-6H2,(H,11,12)
InChIKeyDYNNEDZYAYZXAP-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.35
Rot. Bonds4

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

3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168412) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168412
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(C2CCSC2)O1
InChIInChI=1S/C10H16O4S/c11-9(12)2-1-8-5-13-10(14-8)7-3-4-15-6-7/h7-8,10H,1-6H2,(H,11,12)
InChIKeyDYNNEDZYAYZXAP-UHFFFAOYSA-N
XLogP1.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.35
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-(1,1-Dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168411
3-[2-Methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168413
3-[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168508
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
2-[2-(Thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]acetic acid
CID 117168570
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
3-[2-[(1,1-Dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117168704
3-[2-(Thian-4-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168706

Frequently Asked Questions

What is the IUPAC name of 3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid (CID 117168412) is 3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid is O=C(O)CCC1COC(C2CCSC2)O1.
What is the InChIKey of 3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is DYNNEDZYAYZXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c11-9(12)2-1-8-5-13-10(14-8)7-3-4-15-6-7/h7-8,10H,1-6H2,(H,11,12).
What are the key properties of 3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid?
3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 232.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).