1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol

C15H26F6O2S — CID 89242005

IUPAC1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol
SMILESCSCCCCCCCCCCC(O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H26F6O2S/c1-24-11-9-7-5-3-2-4-6-8-10-12(22)23-13(14(16,17)18)15(19,20)21/h12-13,22H,2-11H2,1H3
InChIKeyHLWHDNXTMDNSNB-UHFFFAOYSA-N
MW384.43 g/mol
LogP5.69
Rot. Bonds13

About 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol

1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol (PubChem CID 89242005) has the molecular formula C15H26F6O2S and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol.

Molecular Properties

Compound Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol
PubChem CID89242005
Molecular FormulaC15H26F6O2S
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol
SMILESCSCCCCCCCCCCC(O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H26F6O2S/c1-24-11-9-7-5-3-2-4-6-8-10-12(22)23-13(14(16,17)18)15(19,20)21/h12-13,22H,2-11H2,1H3
InChIKeyHLWHDNXTMDNSNB-UHFFFAOYSA-N
XLogP5.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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4-methylsulfanyl-N-(2,2,2-trifluoroethoxy)butan-1-amine
CID 103088300
4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane
CID 126660409
1,5-bis(methylsulfanyl)hexane
CID 56988432
2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-1-ol
CID 175979976
3-methylsulfanyl-N-(2,2,2-trifluoroethoxy)propan-1-amine
CID 82712078
2-ethyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,3,3-trimethylbutan-1-ol
CID 149237308
(2R)-1,1,1-trifluoroundecan-2-ol
CID 2779105
1-ethoxy-3-methylsulfanylpropan-1-ol
CID 143477996
(2S)-1,1,1-trifluorodecan-2-ol
CID 10878470
2-(dihydroxyamino)-10-methylsulfanyldecanoate
CID 46878452

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol?
The IUPAC name of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol (CID 89242005) is 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol.
What is the SMILES notation for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol?
The canonical SMILES for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol is CSCCCCCCCCCCC(O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol?
The InChIKey is HLWHDNXTMDNSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F6O2S/c1-24-11-9-7-5-3-2-4-6-8-10-12(22)23-13(14(16,17)18)15(19,20)21/h12-13,22H,2-11H2,1H3.
What are the key properties of 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol?
1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol has a molecular weight of 384.43 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-11-methylsulfanylundecan-1-ol is sourced from PubChem (CID 89242005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).