3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane

C21H36O6S2 — CID 102090712

IUPAC3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane
SMILESC1CCOC2(CC1)OCC(CSCCCSCC1COC3(CCCCCO3)O1)O2
InChIInChI=1S/C21H36O6S2/c1-3-8-20(22-10-5-1)24-14-18(26-20)16-28-12-7-13-29-17-19-15-25-21(27-19)9-4-2-6-11-23-21/h18-19H,1-17H2
InChIKeySIOIRLWNXKXTGZ-UHFFFAOYSA-N
MW448.65 g/mol
LogP4.16
Rot. Bonds8

About 3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane

3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane (PubChem CID 102090712) has the molecular formula C21H36O6S2 and a molecular weight of 448.65 g/mol. Its IUPAC name is 3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane.

Molecular Properties

Compound Name3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane
PubChem CID102090712
Molecular FormulaC21H36O6S2
Molecular Weight448.65 g/mol
Exact Mass448.20
IUPAC Name3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane
SMILESC1CCOC2(CC1)OCC(CSCCCSCC1COC3(CCCCCO3)O1)O2
InChIInChI=1S/C21H36O6S2/c1-3-8-20(22-10-5-1)24-14-18(26-20)16-28-12-7-13-29-17-19-15-25-21(27-19)9-4-2-6-11-23-21/h18-19H,1-17H2
InChIKeySIOIRLWNXKXTGZ-UHFFFAOYSA-N
XLogP4.16
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[4-(2-Oxo-1,3-dioxolan-4-yl)butylsulfanyl]ethylsulfanyl]butyl]-1,3-dioxolan-2-one
CID 101093537

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane?
The IUPAC name of 3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane (CID 102090712) is 3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane.
What is the SMILES notation for 3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane?
The canonical SMILES for 3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane is C1CCOC2(CC1)OCC(CSCCCSCC1COC3(CCCCCO3)O1)O2.
What is the InChIKey of 3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane?
The InChIKey is SIOIRLWNXKXTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6S2/c1-3-8-20(22-10-5-1)24-14-18(26-20)16-28-12-7-13-29-17-19-15-25-21(27-19)9-4-2-6-11-23-21/h18-19H,1-17H2.
What are the key properties of 3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane?
3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane has a molecular weight of 448.65 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4,11-trioxaspiro[4.6]undecan-3-ylmethylsulfanyl)propylsulfanylmethyl]-1,4,11-trioxaspiro[4.6]undecane is sourced from PubChem (CID 102090712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).