3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol

C12H22O4S2 — CID 123784854

IUPAC3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol
SMILESSCCCOC1COC2C(OCCCS)COC12
InChIInChI=1S/C12H22O4S2/c17-5-1-3-13-9-7-15-12-10(8-16-11(9)12)14-4-2-6-18/h9-12,17-18H,1-8H2
InChIKeyHRFNWRTXZAJXKS-UHFFFAOYSA-N
MW294.44 g/mol
LogP1.19
Rot. Bonds8

About 3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol

3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol (PubChem CID 123784854) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol.

Molecular Properties

Compound Name3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol
PubChem CID123784854
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Name3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol
SMILESSCCCOC1COC2C(OCCCS)COC12
InChIInChI=1S/C12H22O4S2/c17-5-1-3-13-9-7-15-12-10(8-16-11(9)12)14-4-2-6-18/h9-12,17-18H,1-8H2
InChIKeyHRFNWRTXZAJXKS-UHFFFAOYSA-N
XLogP1.19
TPSA36.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol?
The IUPAC name of 3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol (CID 123784854) is 3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol.
What is the SMILES notation for 3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol?
The canonical SMILES for 3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol is SCCCOC1COC2C(OCCCS)COC12.
What is the InChIKey of 3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol?
The InChIKey is HRFNWRTXZAJXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c17-5-1-3-13-9-7-15-12-10(8-16-11(9)12)14-4-2-6-18/h9-12,17-18H,1-8H2.
What are the key properties of 3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol?
3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol has a molecular weight of 294.44 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-sulfanylpropoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]propane-1-thiol is sourced from PubChem (CID 123784854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).