4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol

C9H15F3OS — CID 80622453

IUPAC4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol
SMILESOC(CCC(F)(F)F)C1CCCCS1
InChIInChI=1S/C9H15F3OS/c10-9(11,12)5-4-7(13)8-3-1-2-6-14-8/h7-8,13H,1-6H2
InChIKeyQTVUCPMCVBUHJM-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.98
Rot. Bonds3

About 4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol

4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol (PubChem CID 80622453) has the molecular formula C9H15F3OS and a molecular weight of 228.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol
PubChem CID80622453
Molecular FormulaC9H15F3OS
Molecular Weight228.28 g/mol
Exact Mass228.08
IUPAC Name4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol
SMILESOC(CCC(F)(F)F)C1CCCCS1
InChIInChI=1S/C9H15F3OS/c10-9(11,12)5-4-7(13)8-3-1-2-6-14-8/h7-8,13H,1-6H2
InChIKeyQTVUCPMCVBUHJM-UHFFFAOYSA-N
XLogP2.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol (CID 80622453) is 4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol is OC(CCC(F)(F)F)C1CCCCS1.
What is the InChIKey of 4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol?
The InChIKey is QTVUCPMCVBUHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3OS/c10-9(11,12)5-4-7(13)8-3-1-2-6-14-8/h7-8,13H,1-6H2.
What are the key properties of 4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol?
4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol has a molecular weight of 228.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(thian-2-yl)butan-1-ol is sourced from PubChem (CID 80622453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).