3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol

C8H15F3O2S — CID 139666787

IUPAC3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol
SMILESCCCCSC(OC)C(O)C(F)(F)F
InChIInChI=1S/C8H15F3O2S/c1-3-4-5-14-7(13-2)6(12)8(9,10)11/h6-7,12H,3-5H2,1-2H3
InChIKeyBXSRDPLOXXEEJF-UHFFFAOYSA-N
MW232.27 g/mol
LogP2.42
Rot. Bonds6

About 3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol

3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol (PubChem CID 139666787) has the molecular formula C8H15F3O2S and a molecular weight of 232.27 g/mol. Its IUPAC name is 3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol.

Molecular Properties

Compound Name3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol
PubChem CID139666787
Molecular FormulaC8H15F3O2S
Molecular Weight232.27 g/mol
Exact Mass232.07
IUPAC Name3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol
SMILESCCCCSC(OC)C(O)C(F)(F)F
InChIInChI=1S/C8H15F3O2S/c1-3-4-5-14-7(13-2)6(12)8(9,10)11/h6-7,12H,3-5H2,1-2H3
InChIKeyBXSRDPLOXXEEJF-UHFFFAOYSA-N
XLogP2.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol?
The IUPAC name of 3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol (CID 139666787) is 3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol.
What is the SMILES notation for 3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol?
The canonical SMILES for 3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol is CCCCSC(OC)C(O)C(F)(F)F.
What is the InChIKey of 3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol?
The InChIKey is BXSRDPLOXXEEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O2S/c1-3-4-5-14-7(13-2)6(12)8(9,10)11/h6-7,12H,3-5H2,1-2H3.
What are the key properties of 3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol?
3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol has a molecular weight of 232.27 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-1,1,1-trifluoro-3-methoxypropan-2-ol is sourced from PubChem (CID 139666787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).