1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol

C9H17F3OS — CID 65136348

IUPAC1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol
SMILESCCC(C)SCC(O)CCC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-3-7(2)14-6-8(13)4-5-9(10,11)12/h7-8,13H,3-6H2,1-2H3
InChIKeyUJKXCYUYFYNVCL-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.22
Rot. Bonds6

About 1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol

1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol (PubChem CID 65136348) has the molecular formula C9H17F3OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol
PubChem CID65136348
Molecular FormulaC9H17F3OS
Molecular Weight230.29 g/mol
Exact Mass230.10
IUPAC Name1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol
SMILESCCC(C)SCC(O)CCC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-3-7(2)14-6-8(13)4-5-9(10,11)12/h7-8,13H,3-6H2,1-2H3
InChIKeyUJKXCYUYFYNVCL-UHFFFAOYSA-N
XLogP3.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol
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1-butan-2-ylsulfanyl-3-methylbutan-2-amine
CID 65136124
1-(3,3,3-trifluoropropylamino)butan-2-ol
CID 63226283
2-butan-2-ylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol?
The IUPAC name of 1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol (CID 65136348) is 1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol.
What is the SMILES notation for 1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol?
The canonical SMILES for 1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol is CCC(C)SCC(O)CCC(F)(F)F.
What is the InChIKey of 1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol?
The InChIKey is UJKXCYUYFYNVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS/c1-3-7(2)14-6-8(13)4-5-9(10,11)12/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol?
1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol has a molecular weight of 230.29 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-5,5,5-trifluoropentan-2-ol is sourced from PubChem (CID 65136348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).