1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol

C15H19F13OS — CID 162582866

IUPAC1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol
SMILESCCC(O)CSCCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H19F13OS/c1-2-10(29)7-30-4-3-8(12(17,18)19)5-9(13(20,21)22)6-11(16,14(23,24)25)15(26,27)28/h8-10,29H,2-7H2,1H3
InChIKeyPBIAJRIWWXLUJB-UHFFFAOYSA-N
MW494.36 g/mol
LogP6.85
Rot. Bonds10

About 1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol

1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol (PubChem CID 162582866) has the molecular formula C15H19F13OS and a molecular weight of 494.36 g/mol. Its IUPAC name is 1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol
PubChem CID162582866
Molecular FormulaC15H19F13OS
Molecular Weight494.36 g/mol
Exact Mass494.09
IUPAC Name1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol
SMILESCCC(O)CSCCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H19F13OS/c1-2-10(29)7-30-4-3-8(12(17,18)19)5-9(13(20,21)22)6-11(16,14(23,24)25)15(26,27)28/h8-10,29H,2-7H2,1H3
InChIKeyPBIAJRIWWXLUJB-UHFFFAOYSA-N
XLogP6.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.36
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylpropyl]-trimethylazanium chloride
CID 162320824
1,1,1,2-tetrafluoro-2,4,6-tris(trifluoromethyl)octane
CID 143403547
(2S)-1-(2-hydroxyethylsulfanyl)butan-2-ol
CID 130572118
1-(2-aminoethylsulfanyl)butan-2-ol
CID 60884792
molecular chlorine;7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonyl chloride;[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl] thiocyanate
CID 160648075
(3S)-3-ethyl-5-(2-hydroxybutylsulfanyl)pentan-2-one
CID 162132156
1-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfanylpropan-2-ol;hydrochloride
CID 171932751
1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol
CID 139888298
6,7,7,7-tetrafluoro-4-(2-fluoro-2-methylpropyl)-6-(trifluoromethyl)hept-1-ene;8,9,9,9-tetrafluoro-4,6,8-tris(trifluoromethyl)non-1-ene
CID 91535959
(3S,5R,8R,10S)-dodecane-3,5,8,10-tetrol
CID 59068921
5,5,6,6,6-pentafluorohexan-3-ol
CID 154388893
4-methyl-1-propylsulfanylheptan-2-ol
CID 65130129

Frequently Asked Questions

What is the IUPAC name of 1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol?
The IUPAC name of 1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol (CID 162582866) is 1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol.
What is the SMILES notation for 1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol?
The canonical SMILES for 1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol is CCC(O)CSCCC(CC(CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol?
The InChIKey is PBIAJRIWWXLUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F13OS/c1-2-10(29)7-30-4-3-8(12(17,18)19)5-9(13(20,21)22)6-11(16,14(23,24)25)15(26,27)28/h8-10,29H,2-7H2,1H3.
What are the key properties of 1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol?
1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol has a molecular weight of 494.36 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfanylbutan-2-ol is sourced from PubChem (CID 162582866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).