1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane

C10H22O4S2 — CID 63659409

IUPAC1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane
SMILESCCOC(CCSCCS(C)(=O)=O)OCC
InChIInChI=1S/C10H22O4S2/c1-4-13-10(14-5-2)6-7-15-8-9-16(3,11)12/h10H,4-9H2,1-3H3
InChIKeyPUXLZODQZWZMJM-UHFFFAOYSA-N
MW270.42 g/mol
LogP1.55
Rot. Bonds10

About 1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane

1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane (PubChem CID 63659409) has the molecular formula C10H22O4S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane.

Molecular Properties

Compound Name1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane
PubChem CID63659409
Molecular FormulaC10H22O4S2
Molecular Weight270.42 g/mol
Exact Mass270.10
IUPAC Name1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane
SMILESCCOC(CCSCCS(C)(=O)=O)OCC
InChIInChI=1S/C10H22O4S2/c1-4-13-10(14-5-2)6-7-15-8-9-16(3,11)12/h10H,4-9H2,1-3H3
InChIKeyPUXLZODQZWZMJM-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane?
The IUPAC name of 1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane (CID 63659409) is 1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane.
What is the SMILES notation for 1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane?
The canonical SMILES for 1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane is CCOC(CCSCCS(C)(=O)=O)OCC.
What is the InChIKey of 1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane?
The InChIKey is PUXLZODQZWZMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4S2/c1-4-13-10(14-5-2)6-7-15-8-9-16(3,11)12/h10H,4-9H2,1-3H3.
What are the key properties of 1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane?
1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane has a molecular weight of 270.42 g/mol, XLogP of 1.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-(2-methylsulfonylethylsulfanyl)propane is sourced from PubChem (CID 63659409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).