propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate

C7H14O2S2 — CID 143896644

IUPACpropan-2-yl 2-(2-sulfanylethylsulfanyl)acetate
SMILESCC(C)OC(=O)CSCCS
InChIInChI=1S/C7H14O2S2/c1-6(2)9-7(8)5-11-4-3-10/h6,10H,3-5H2,1-2H3
InChIKeyUYBQPPVIJOWDSG-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.60
Rot. Bonds5

About propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate

propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate (PubChem CID 143896644) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-sulfanylethylsulfanyl)acetate
PubChem CID143896644
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Namepropan-2-yl 2-(2-sulfanylethylsulfanyl)acetate
SMILESCC(C)OC(=O)CSCCS
InChIInChI=1S/C7H14O2S2/c1-6(2)9-7(8)5-11-4-3-10/h6,10H,3-5H2,1-2H3
InChIKeyUYBQPPVIJOWDSG-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate?
The IUPAC name of propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate (CID 143896644) is propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate.
What is the SMILES notation for propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate?
The canonical SMILES for propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate is CC(C)OC(=O)CSCCS.
What is the InChIKey of propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate?
The InChIKey is UYBQPPVIJOWDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-6(2)9-7(8)5-11-4-3-10/h6,10H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate?
propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate has a molecular weight of 194.32 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate is sourced from PubChem (CID 143896644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).