5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol

C13H23F3O3S2 — CID 134173596

IUPAC5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol
SMILESCC1CC(O)C(OC(CSCCCS)C(F)(F)F)OC1C
InChIInChI=1S/C13H23F3O3S2/c1-8-6-10(17)12(18-9(8)2)19-11(13(14,15)16)7-21-5-3-4-20/h8-12,17,20H,3-7H2,1-2H3
InChIKeyGVQNRKKZVVAYSQ-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.12
Rot. Bonds7

About 5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol

5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol (PubChem CID 134173596) has the molecular formula C13H23F3O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol.

Molecular Properties

Compound Name5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol
PubChem CID134173596
Molecular FormulaC13H23F3O3S2
Molecular Weight348.45 g/mol
Exact Mass348.10
IUPAC Name5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol
SMILESCC1CC(O)C(OC(CSCCCS)C(F)(F)F)OC1C
InChIInChI=1S/C13H23F3O3S2/c1-8-6-10(17)12(18-9(8)2)19-11(13(14,15)16)7-21-5-3-4-20/h8-12,17,20H,3-7H2,1-2H3
InChIKeyGVQNRKKZVVAYSQ-UHFFFAOYSA-N
XLogP3.12
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol?
The IUPAC name of 5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol (CID 134173596) is 5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol.
What is the SMILES notation for 5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol?
The canonical SMILES for 5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol is CC1CC(O)C(OC(CSCCCS)C(F)(F)F)OC1C.
What is the InChIKey of 5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol?
The InChIKey is GVQNRKKZVVAYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O3S2/c1-8-6-10(17)12(18-9(8)2)19-11(13(14,15)16)7-21-5-3-4-20/h8-12,17,20H,3-7H2,1-2H3.
What are the key properties of 5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol?
5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol has a molecular weight of 348.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[1,1,1-trifluoro-3-(3-sulfanylpropylsulfanyl)propan-2-yl]oxyoxan-3-ol is sourced from PubChem (CID 134173596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).