(3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol

C8H15F3OS — CID 163781208

IUPAC(3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol
SMILESCC[C@H](C(C)SC)C(O)C(F)(F)F
InChIInChI=1S/C8H15F3OS/c1-4-6(5(2)13-3)7(12)8(9,10)11/h5-7,12H,4H2,1-3H3/t5?,6-,7?/m1/s1
InChIKeyMOTBZFTUARXJHL-YURFNIAASA-N
MW216.27 g/mol
LogP2.69
Rot. Bonds4

About (3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol

(3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol (PubChem CID 163781208) has the molecular formula C8H15F3OS and a molecular weight of 216.27 g/mol. Its IUPAC name is (3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol.

Molecular Properties

Compound Name(3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol
PubChem CID163781208
Molecular FormulaC8H15F3OS
Molecular Weight216.27 g/mol
Exact Mass216.08
IUPAC Name(3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol
SMILESCC[C@H](C(C)SC)C(O)C(F)(F)F
InChIInChI=1S/C8H15F3OS/c1-4-6(5(2)13-3)7(12)8(9,10)11/h5-7,12H,4H2,1-3H3/t5?,6-,7?/m1/s1
InChIKeyMOTBZFTUARXJHL-YURFNIAASA-N
XLogP2.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol?
The IUPAC name of (3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol (CID 163781208) is (3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol.
What is the SMILES notation for (3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol?
The canonical SMILES for (3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol is CC[C@H](C(C)SC)C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol?
The InChIKey is MOTBZFTUARXJHL-YURFNIAASA-N. The full InChI is InChI=1S/C8H15F3OS/c1-4-6(5(2)13-3)7(12)8(9,10)11/h5-7,12H,4H2,1-3H3/t5?,6-,7?/m1/s1.
What are the key properties of (3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol?
(3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol has a molecular weight of 216.27 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol is sourced from PubChem (CID 163781208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).