5-(1,3-dithian-2-yl)-5-oxopentanoic acid

C9H14O3S2 — CID 131861137

IUPAC5-(1,3-dithian-2-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)C1SCCCS1
InChIInChI=1S/C9H14O3S2/c10-7(3-1-4-8(11)12)9-13-5-2-6-14-9/h9H,1-6H2,(H,11,12)
InChIKeyQMIPLRRXAARXNP-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.01
Rot. Bonds5

About 5-(1,3-dithian-2-yl)-5-oxopentanoic acid

5-(1,3-dithian-2-yl)-5-oxopentanoic acid (PubChem CID 131861137) has the molecular formula C9H14O3S2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 5-(1,3-dithian-2-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1,3-dithian-2-yl)-5-oxopentanoic acid
PubChem CID131861137
Molecular FormulaC9H14O3S2
Molecular Weight234.34 g/mol
Exact Mass234.04
IUPAC Name5-(1,3-dithian-2-yl)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)C1SCCCS1
InChIInChI=1S/C9H14O3S2/c10-7(3-1-4-8(11)12)9-13-5-2-6-14-9/h9H,1-6H2,(H,11,12)
InChIKeyQMIPLRRXAARXNP-UHFFFAOYSA-N
XLogP2.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dithian-2-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(1,3-dithian-2-yl)-5-oxopentanoic acid (CID 131861137) is 5-(1,3-dithian-2-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(1,3-dithian-2-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(1,3-dithian-2-yl)-5-oxopentanoic acid is O=C(O)CCCC(=O)C1SCCCS1.
What is the InChIKey of 5-(1,3-dithian-2-yl)-5-oxopentanoic acid?
The InChIKey is QMIPLRRXAARXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S2/c10-7(3-1-4-8(11)12)9-13-5-2-6-14-9/h9H,1-6H2,(H,11,12).
What are the key properties of 5-(1,3-dithian-2-yl)-5-oxopentanoic acid?
5-(1,3-dithian-2-yl)-5-oxopentanoic acid has a molecular weight of 234.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dithian-2-yl)-5-oxopentanoic acid is sourced from PubChem (CID 131861137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).