3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane

C10H18O4S — CID 19914260

IUPAC3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane
SMILESC=CCCSC(C)(C)C1OOCCOO1
InChIInChI=1S/C10H18O4S/c1-4-5-8-15-10(2,3)9-13-11-6-7-12-14-9/h4,9H,1,5-8H2,2-3H3
InChIKeyCUUFCDMXXDRNPK-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.31
Rot. Bonds5

About 3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane

3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane (PubChem CID 19914260) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane.

Molecular Properties

Compound Name3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane
PubChem CID19914260
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane
SMILESC=CCCSC(C)(C)C1OOCCOO1
InChIInChI=1S/C10H18O4S/c1-4-5-8-15-10(2,3)9-13-11-6-7-12-14-9/h4,9H,1,5-8H2,2-3H3
InChIKeyCUUFCDMXXDRNPK-UHFFFAOYSA-N
XLogP2.31
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane?
The IUPAC name of 3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane (CID 19914260) is 3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane.
What is the SMILES notation for 3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane?
The canonical SMILES for 3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane is C=CCCSC(C)(C)C1OOCCOO1.
What is the InChIKey of 3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane?
The InChIKey is CUUFCDMXXDRNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-5-8-15-10(2,3)9-13-11-6-7-12-14-9/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane?
3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane has a molecular weight of 234.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane is sourced from PubChem (CID 19914260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).