4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one

C11H20O4S2 — CID 142314853

IUPAC4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one
SMILESCC(C)(O)SCCCSCCC1COC(=O)O1
InChIInChI=1S/C11H20O4S2/c1-11(2,13)17-6-3-5-16-7-4-9-8-14-10(12)15-9/h9,13H,3-8H2,1-2H3
InChIKeyYIKJDFWJDDRTOM-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.50
Rot. Bonds8

About 4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one

4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one (PubChem CID 142314853) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one
PubChem CID142314853
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one
SMILESCC(C)(O)SCCCSCCC1COC(=O)O1
InChIInChI=1S/C11H20O4S2/c1-11(2,13)17-6-3-5-16-7-4-9-8-14-10(12)15-9/h9,13H,3-8H2,1-2H3
InChIKeyYIKJDFWJDDRTOM-UHFFFAOYSA-N
XLogP2.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one (CID 142314853) is 4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one is CC(C)(O)SCCCSCCC1COC(=O)O1.
What is the InChIKey of 4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one?
The InChIKey is YIKJDFWJDDRTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-11(2,13)17-6-3-5-16-7-4-9-8-14-10(12)15-9/h9,13H,3-8H2,1-2H3.
What are the key properties of 4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one?
4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one has a molecular weight of 280.41 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-hydroxypropan-2-ylsulfanyl)propylsulfanyl]ethyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 142314853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).