ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol

C10H15F9O2S — CID 157327356

IUPACethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol
SMILESCCO.OCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9OS.C2H6O/c9-5(10,1-3-19-4-2-18)6(11,12)7(13,14)8(15,16)17;1-2-3/h18H,1-4H2;3H,2H2,1H3
InChIKeyBEWSNSBBRUMEII-UHFFFAOYSA-N
MW370.28 g/mol
LogP3.57
Rot. Bonds7

About ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol

ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol (PubChem CID 157327356) has the molecular formula C10H15F9O2S and a molecular weight of 370.28 g/mol. Its IUPAC name is ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol.

Molecular Properties

Compound Nameethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol
PubChem CID157327356
Molecular FormulaC10H15F9O2S
Molecular Weight370.28 g/mol
Exact Mass370.06
IUPAC Nameethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol
SMILESCCO.OCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F9OS.C2H6O/c9-5(10,1-3-19-4-2-18)6(11,12)7(13,14)8(15,16)17;1-2-3/h18H,1-4H2;3H,2H2,1H3
InChIKeyBEWSNSBBRUMEII-UHFFFAOYSA-N
XLogP3.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)sulfanyl]ethanol
CID 13859683
1-Propanol, 3-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)thio)-
CID 169828
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexane-1-sulfinyl)ethan-1-ol
CID 16093824
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfanyl)ethanol
CID 12890636
C6F13CH2CH2Sch2CH2OH
CID 13859687
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Henicosafluorodecylsulfanyl)butane-1,4-diol
CID 21487419
2-(4,4,5,5,5-Pentafluoropentylthio)ethan-1-ol
CID 22033252
2-(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfonyl)ethanol
CID 86094482
4-((4,4,5,5,5-Pentafluoropentyl)thio)butan-1-ol
CID 86683466
3-(3,3,4,4,5,5,6,6,6-Nonafluorohexan-2-ylsulfonyl)propan-1-ol
CID 87558447
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylsulfanyl)butane-1,4-diol
CID 88807959
1-Propanol, 3-[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thio]-
CID 169827

Frequently Asked Questions

What is the IUPAC name of ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol?
The IUPAC name of ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol (CID 157327356) is ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol.
What is the SMILES notation for ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol?
The canonical SMILES for ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol is CCO.OCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol?
The InChIKey is BEWSNSBBRUMEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F9OS.C2H6O/c9-5(10,1-3-19-4-2-18)6(11,12)7(13,14)8(15,16)17;1-2-3/h18H,1-4H2;3H,2H2,1H3.
What are the key properties of ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol?
ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol has a molecular weight of 370.28 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)ethanol is sourced from PubChem (CID 157327356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).