[2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride

C9H19ClF3NOS — CID 165368053

IUPAC[2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(O)CSCCC(F)(F)F.[Cl-]
InChIInChI=1S/C9H19F3NOS.ClH/c1-13(2,3)6-8(14)7-15-5-4-9(10,11)12;/h8,14H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyCRTRUQAIULMFAH-UHFFFAOYSA-M
MW281.77 g/mol
LogP-1.26
Rot. Bonds6

About [2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride

[2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride (PubChem CID 165368053) has the molecular formula C9H19ClF3NOS and a molecular weight of 281.77 g/mol. Its IUPAC name is [2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride
PubChem CID165368053
Molecular FormulaC9H19ClF3NOS
Molecular Weight281.77 g/mol
Exact Mass281.08
IUPAC Name[2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(O)CSCCC(F)(F)F.[Cl-]
InChIInChI=1S/C9H19F3NOS.ClH/c1-13(2,3)6-8(14)7-15-5-4-9(10,11)12;/h8,14H,4-7H2,1-3H3;1H/q+1;/p-1
InChIKeyCRTRUQAIULMFAH-UHFFFAOYSA-M
XLogP-1.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride?
The IUPAC name of [2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride (CID 165368053) is [2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride.
What is the SMILES notation for [2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride?
The canonical SMILES for [2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride is C[N+](C)(C)CC(O)CSCCC(F)(F)F.[Cl-].
What is the InChIKey of [2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride?
The InChIKey is CRTRUQAIULMFAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19F3NOS.ClH/c1-13(2,3)6-8(14)7-15-5-4-9(10,11)12;/h8,14H,4-7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride?
[2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride has a molecular weight of 281.77 g/mol, XLogP of -1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(3,3,3-trifluoropropylsulfanyl)propyl]-trimethylazanium chloride is sourced from PubChem (CID 165368053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).