(2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol

C11H21F3OS — CID 23586157

IUPAC(2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol
SMILESCCCCCCCCSC[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H21F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h10,15H,2-9H2,1H3/t10-/m1/s1
InChIKeyNYQQLQHJFSOKJP-SNVBAGLBSA-N
MW258.35 g/mol
LogP4.00
Rot. Bonds9

About (2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol

(2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol (PubChem CID 23586157) has the molecular formula C11H21F3OS and a molecular weight of 258.35 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol
PubChem CID23586157
Molecular FormulaC11H21F3OS
Molecular Weight258.35 g/mol
Exact Mass258.13
IUPAC Name(2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol
SMILESCCCCCCCCSC[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H21F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h10,15H,2-9H2,1H3/t10-/m1/s1
InChIKeyNYQQLQHJFSOKJP-SNVBAGLBSA-N
XLogP4.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol (CID 23586157) is (2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol is CCCCCCCCSC[C@@H](O)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol?
The InChIKey is NYQQLQHJFSOKJP-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H21F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h10,15H,2-9H2,1H3/t10-/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol?
(2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol has a molecular weight of 258.35 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-octylsulfanylpropan-2-ol is sourced from PubChem (CID 23586157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).