3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane

C10H20O4S — CID 19914267

IUPAC3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane
SMILESCCCCSC(C)(C)C1OOCCOO1
InChIInChI=1S/C10H20O4S/c1-4-5-8-15-10(2,3)9-13-11-6-7-12-14-9/h9H,4-8H2,1-3H3
InChIKeyPEYZCNMKVMXCCG-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.53
Rot. Bonds5

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

3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane (PubChem CID 19914267) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane.

Molecular Properties

Compound Name3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane
PubChem CID19914267
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane
SMILESCCCCSC(C)(C)C1OOCCOO1
InChIInChI=1S/C10H20O4S/c1-4-5-8-15-10(2,3)9-13-11-6-7-12-14-9/h9H,4-8H2,1-3H3
InChIKeyPEYZCNMKVMXCCG-UHFFFAOYSA-N
XLogP2.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-but-3-enylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane
CID 19914260
1-tert-butylsulfanylbutane;triiodovanadium
CID 157432361
1-tert-butylsulfanylhexane
CID 12957071
1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane
CID 11506712
3-(5,8-ditert-butyl-8-methyldodecan-5-yl)dioxirane
CID 139830040
4-butylsulfanyl-4-methylpentan-2-one
CID 3024239
1,3-bis(butylsulfanyl)-2-(butylsulfanylmethyl)-2-methylpropane
CID 11602473
3-butyl-1,2,4-trioxolane
CID 13492866
2,2-bis(butylsulfanyl)dodecanoic acid
CID 88667965
2-butan-2-ylsulfanyl-2-butylsulfanylbutane
CID 173291923
2-dodecylsulfanyl-1-pentadecylsulfanyl-1-tetradecylsulfanyl-1-tridecylsulfanyl-2-undecylsulfanylhexadecane
CID 159426871
1-butylsulfanylbutane;hydroiodide
CID 160789075

Frequently Asked Questions

What is the IUPAC name of 3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane?
The IUPAC name of 3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane (CID 19914267) is 3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane.
What is the SMILES notation for 3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane?
The canonical SMILES for 3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane is CCCCSC(C)(C)C1OOCCOO1.
What is the InChIKey of 3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane?
The InChIKey is PEYZCNMKVMXCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-4-5-8-15-10(2,3)9-13-11-6-7-12-14-9/h9H,4-8H2,1-3H3.
What are the key properties of 3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane?
3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane has a molecular weight of 236.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylsulfanylpropan-2-yl)-1,2,4,5-tetraoxepane is sourced from PubChem (CID 19914267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).