5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid

C9H14O5S2 — CID 121337630

IUPAC5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SCC2OS(=O)O[C@@H]21
InChIInChI=1S/C9H14O5S2/c10-8(11)4-2-1-3-7-9-6(5-15-7)13-16(12)14-9/h6-7,9H,1-5H2,(H,10,11)/t6?,7-,9-,16?/m0/s1
InChIKeyZYAQFLVDXFIRTO-MIYGPKPZSA-N
MW266.34 g/mol
LogP1.11
Rot. Bonds5

About 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid

5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid (PubChem CID 121337630) has the molecular formula C9H14O5S2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid
PubChem CID121337630
Molecular FormulaC9H14O5S2
Molecular Weight266.34 g/mol
Exact Mass266.03
IUPAC Name5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SCC2OS(=O)O[C@@H]21
InChIInChI=1S/C9H14O5S2/c10-8(11)4-2-1-3-7-9-6(5-15-7)13-16(12)14-9/h6-7,9H,1-5H2,(H,10,11)/t6?,7-,9-,16?/m0/s1
InChIKeyZYAQFLVDXFIRTO-MIYGPKPZSA-N
XLogP1.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid (CID 121337630) is 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid is O=C(O)CCCC[C@@H]1SCC2OS(=O)O[C@@H]21.
What is the InChIKey of 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid?
The InChIKey is ZYAQFLVDXFIRTO-MIYGPKPZSA-N. The full InChI is InChI=1S/C9H14O5S2/c10-8(11)4-2-1-3-7-9-6(5-15-7)13-16(12)14-9/h6-7,9H,1-5H2,(H,10,11)/t6?,7-,9-,16?/m0/s1.
What are the key properties of 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid?
5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3,2]dioxathiol-4-yl]pentanoic acid is sourced from PubChem (CID 121337630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).