1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol

C15H17F6O2S+ — CID 140915978

IUPAC1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol
SMILESOC(COc1ccc([S+]2CCCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H17F6O2S/c16-14(17,18)13(22,15(19,20)21)10-23-11-4-6-12(7-5-11)24-8-2-1-3-9-24/h4-7,22H,1-3,8-10H2/q+1
InChIKeySDMGEQIQNTVXHP-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.08
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol (PubChem CID 140915978) has the molecular formula C15H17F6O2S+ and a molecular weight of 375.35 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol
PubChem CID140915978
Molecular FormulaC15H17F6O2S+
Molecular Weight375.35 g/mol
Exact Mass375.08
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol
SMILESOC(COc1ccc([S+]2CCCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H17F6O2S/c16-14(17,18)13(22,15(19,20)21)10-23-11-4-6-12(7-5-11)24-8-2-1-3-9-24/h4-7,22H,1-3,8-10H2/q+1
InChIKeySDMGEQIQNTVXHP-UHFFFAOYSA-N
XLogP4.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol with MolForge

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Related Compounds

2-[[4-[2,8-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]dibenzothiophen-5-ium-5-yl]phenoxy]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 165169524
1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium
CID 59524606
tert-butyl 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 59080202
diethyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 140916015
1-[4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propoxy]phenyl]thian-1-ium-4-one
CID 140915950
tert-butyl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 59080183
1,1,1,3,3,3-hexafluoro-2-[[4-[2-phenyl-4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanylphenoxy]methyl]propan-2-ol
CID 165169516
2-naphthalen-1-ylpropan-2-yl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 169017903
[4-(2,2-difluoro-2-sulfoacetyl)oxyphenyl]-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
CID 162423171
1-[[4-(2,2,2-trifluoroethoxy)phenoxy]methyl]cyclobutan-1-ol
CID 167932975
[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]-2-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]phenyl]sulfanium
CID 165169521
1-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]pyrazolo[1,5-a]pyridin-3-yl]ethanone
CID 118674834

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol (CID 140915978) is 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol is OC(COc1ccc([S+]2CCCCC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol?
The InChIKey is SDMGEQIQNTVXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6O2S/c16-14(17,18)13(22,15(19,20)21)10-23-11-4-6-12(7-5-11)24-8-2-1-3-9-24/h4-7,22H,1-3,8-10H2/q+1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol has a molecular weight of 375.35 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[[4-(thian-1-ium-1-yl)phenoxy]methyl]propan-2-ol is sourced from PubChem (CID 140915978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).