1,1,1-trifluoro-3-octylsulfanylbutan-2-ol

C12H23F3OS — CID 10265268

IUPAC1,1,1-trifluoro-3-octylsulfanylbutan-2-ol
SMILESCCCCCCCCSC(C)C(O)C(F)(F)F
InChIInChI=1S/C12H23F3OS/c1-3-4-5-6-7-8-9-17-10(2)11(16)12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyXTVRCKPFWKOETH-UHFFFAOYSA-N
MW272.38 g/mol
LogP4.39
Rot. Bonds9

About 1,1,1-trifluoro-3-octylsulfanylbutan-2-ol

1,1,1-trifluoro-3-octylsulfanylbutan-2-ol (PubChem CID 10265268) has the molecular formula C12H23F3OS and a molecular weight of 272.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-octylsulfanylbutan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-octylsulfanylbutan-2-ol
PubChem CID10265268
Molecular FormulaC12H23F3OS
Molecular Weight272.38 g/mol
Exact Mass272.14
IUPAC Name1,1,1-trifluoro-3-octylsulfanylbutan-2-ol
SMILESCCCCCCCCSC(C)C(O)C(F)(F)F
InChIInChI=1S/C12H23F3OS/c1-3-4-5-6-7-8-9-17-10(2)11(16)12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyXTVRCKPFWKOETH-UHFFFAOYSA-N
XLogP4.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 54.39
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 1,1,1-trifluoro-3-octylsulfanylbutan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-octylsulfanylbutan-2-ol (CID 10265268) is 1,1,1-trifluoro-3-octylsulfanylbutan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-octylsulfanylbutan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-octylsulfanylbutan-2-ol is CCCCCCCCSC(C)C(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-octylsulfanylbutan-2-ol?
The InChIKey is XTVRCKPFWKOETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3OS/c1-3-4-5-6-7-8-9-17-10(2)11(16)12(13,14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-octylsulfanylbutan-2-ol?
1,1,1-trifluoro-3-octylsulfanylbutan-2-ol has a molecular weight of 272.38 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-octylsulfanylbutan-2-ol is sourced from PubChem (CID 10265268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).